 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C11 H15 B O2'
_chemical_formula_weight          190.04
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'B'  'B'   0.0013   0.0007
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            Orthorhombic
_symmetry_space_group_name_H-M    Pbca
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 '-x-1/2, y-1/2, z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    7.5150(2)
_cell_length_b                    9.3921(2)
_cell_length_c                    30.7365(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      2169.43(8)
_cell_formula_units_Z             8
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     7229
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       30.51
 
_exptl_crystal_description        block
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.20
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.03
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.164
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              816
_exptl_absorpt_coefficient_mu     0.077
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9800
_exptl_absorpt_correction_T_max   0.9977
_exptl_absorpt_process_details    
'SADABS V2.10 (Sheldrick, 2003)'

 
_exptl_special_details
;

;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0817P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          1917
_refine_ls_number_parameters      142
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1058
_refine_ls_R_factor_gt            0.0547
_refine_ls_wR_factor_ref          0.1393
_refine_ls_wR_factor_gt           0.1241
_refine_ls_goodness_of_fit_ref    0.920
_refine_ls_restrained_S_all       0.920
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
O1 O -0.33714(17) -0.11508(13) 0.51342(5) 0.0282(4) Uani 1 1 d . . .
H1 H -0.2777 -0.1890 0.5185 0.061(8) Uiso 1 1 calc R . .
O2 O -0.3285(2) 0.13101(13) 0.52309(5) 0.0321(4) Uani 1 1 d . . .
H2 H -0.4260 0.1195 0.5102 0.055(9) Uiso 1 1 calc R . .
B1 B -0.2477(4) 0.0012(2) 0.52900(8) 0.0257(6) Uani 1 1 d . . .
C1 C -0.0666(3) -0.0072(2) 0.55263(7) 0.0293(6) Uani 1 1 d . . .
H1A H -0.0080 -0.0967 0.5535 0.033(6) Uiso 1 1 calc R . .
C2 C 0.0125(3) 0.1028(2) 0.57177(8) 0.0348(6) Uani 1 1 d . . .
H2A H -0.0508 0.1902 0.5706 0.044(6) Uiso 1 1 calc R . .
C3 C 0.1871(3) 0.1080(2) 0.59481(8) 0.0416(7) Uani 1 1 d . . .
H3A H 0.2742 0.1597 0.5765 0.090(11) Uiso 1 1 calc R . .
H3B H 0.2316 0.0097 0.5989 0.058(8) Uiso 1 1 calc R . .
C4 C 0.1738(3) 0.1797(3) 0.63819(8) 0.0445(7) Uani 1 1 d . . .
H4A H 0.1101 0.1154 0.6584 0.073(9) Uiso 1 1 calc R . .
H4B H 0.1009 0.2668 0.6349 0.041(6) Uiso 1 1 calc R . .
C5 C 0.3519(3) 0.2209(2) 0.65879(8) 0.0409(7) Uani 1 1 d . . .
H5A H 0.4207 0.2784 0.6377 0.046(7) Uiso 1 1 calc R . .
H5B H 0.3288 0.2812 0.6846 0.055(7) Uiso 1 1 calc R . .
C6 C 0.4622(3) 0.0950(2) 0.67241(8) 0.0344(6) Uani 1 1 d . . .
C7 C 0.6033(3) 0.0474(2) 0.64704(8) 0.0398(7) Uani 1 1 d . . .
H7 H 0.6315 0.0959 0.6208 0.042(7) Uiso 1 1 calc R . .
C8 C 0.7024(3) -0.0686(3) 0.65928(9) 0.0474(7) Uani 1 1 d . . .
H8 H 0.7981 -0.0996 0.6415 0.056(8) Uiso 1 1 calc R . .
C9 C 0.6640(3) -0.1403(3) 0.69725(9) 0.0474(7) Uani 1 1 d . . .
H9 H 0.7321 -0.2212 0.7055 0.058(8) Uiso 1 1 calc R . .
C10 C 0.5266(4) -0.0942(3) 0.72309(9) 0.0477(7) Uani 1 1 d . . .
H10 H 0.4999 -0.1426 0.7494 0.051(7) Uiso 1 1 calc R . .
C11 C 0.4274(3) 0.0225(2) 0.71068(8) 0.0410(7) Uani 1 1 d . . .
H11 H 0.3329 0.0538 0.7288 0.040(6) Uiso 1 1 calc R . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
O1 B1 1.369(3) . ?
O1 H1 0.8400 . ?
O2 B1 1.374(3) . ?
O2 H2 0.8400 . ?
B1 C1 1.545(4) . ?
C1 C2 1.329(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.491(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.497(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.530(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.504(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C11 1.384(3) . ?
C6 C7 1.390(3) . ?
C7 C8 1.372(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.378(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
B1 O1 H1 109.5 . . ?
B1 O2 H2 109.5 . . ?
O1 B1 O2 116.4(2) . . ?
O1 B1 C1 123.81(18) . . ?
O2 B1 C1 119.77(19) . . ?
C2 C1 B1 124.25(19) . . ?
C2 C1 H1A 117.9 . . ?
B1 C1 H1A 117.9 . . ?
C1 C2 C3 129.0(2) . . ?
C1 C2 H2A 115.5 . . ?
C3 C2 H2A 115.5 . . ?
C2 C3 C4 112.3(2) . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 C5 115.1(2) . . ?
C3 C4 H4A 108.5 . . ?
C5 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
C5 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C6 C5 C4 113.47(18) . . ?
C6 C5 H5A 108.9 . . ?
C4 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C11 C6 C7 117.5(2) . . ?
C11 C6 C5 121.3(2) . . ?
C7 C6 C5 121.2(2) . . ?
C8 C7 C6 121.1(2) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C6 121.6(2) . . ?
C10 C11 H11 119.2 . . ?
C6 C11 H11 119.2 . . ?
 
loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_site_symmetry_A
O1 H1 O2  0.84 1.87 2.7065(19) 170.2 7
O2 H2 O1  0.84 1.92 2.756(2) 171.3 5_456
 
_diffrn_measured_fraction_theta_max    0.989
_diffrn_reflns_theta_full              25.14
_diffrn_measured_fraction_theta_full   0.989
_refine_diff_density_max    0.343
_refine_diff_density_min   -0.215
_refine_diff_density_rms    0.046
