HTTP/1.1 200 OK Date: Fri, 23 Sep 2005 12:58:09 GMT Server: Apache/1.3.33 (Unix) mod_perl/1.29 Connection: close Content-Type: text/html; charset=ISO-8859-1 checkCIF/PLATON report (basic structural check)

checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 01sot057
Bond precision: C-C = 0.0028 A Wavelength=0.71073
Cell: a=12.8588(2) b=10.7382(2) c=23.1122(4)
alpha=90 beta=93.811(3) gamma=90
Calculated Reported
Volume 3184.28(10) 3184.28(9)
Space group C 2/c C2/c
Hall group -C 2yc ?
Moiety formula C16 H22 N2 O2 S ?
Sum formula C16 H22 N2 O2 S C16 H22 N2 O2 S
Mr 306.43 306.42
Dx,g cm-3 1.278 1.278
Z 8 8
Mu (mm-1) 0.210 0.210
F000 1312.0 1312.0
F000' 1313.48
h,k,lmax 15,12,27 15,12,27
Nref 2812 2784
Tmin,Tmax 0.959,0.959 0.959,0.959
Tmin' 0.959
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.99 Theta(max)= 25.03
R(reflections)= 0.0376( 2306) wR2(reflections)= 0.0986( 2784)
S = 1.055 Npar= 279

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level A PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.07 Ratio
Alert level C HYDTR01_ALERT_1_C The hydrogen treatment should only be one of the following keywords * refall * refxyz * refU * noref * undef * constr * none * mixed Hydrogen treatment given as difmap PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 9.98 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT391_ALERT_3_C Deviating Methyl C1 H-C-H Bond Angle ...... 101.00 Deg.
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Publication of your CIF in IUCr journals

A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E, you should make sure that full publication checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals

Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.

PLATON version of 12/04/2005; check.def file version of 22/03/2005
Datablock 01sot057 - ellipsoid plot

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