Table 1. Crystal data and structure refinement for C26H26BrNO. Identification code 97SRC016 Empirical formula C26 H26 Br N O Formula weight 448.39 Temperature 130(2) K Wavelength 0.71069 A Crystal system Orthorhombic Space group P2(1)2(1)2(1) Unit cell dimensions a = 8.028(3) A b = 10.396(2) A c = 24.955(2) A Volume 2082.7(9) A^3 Z 4 Density (calculated) 1.430 Mg/m^3 Absorption coefficient 1.991 mm^-1 F(000) 928 Crystal size 0.08 x 0.06 x 0.05 mm Theta range for data collection 2.12 to 25.03 deg. Index ranges -8<=h<=9, -8<=k<=12, -27<=l<=26 Reflections collected 8160 Independent reflections 3192 [R(int) = 0.0790] Refinement method Full-matrix least-squares on F^2 Data / restraints / parameters 3192 / 0 / 264 Goodness-of-fit on F^2 0.470 Final R indices [I>2sigma(I)] R1 = 0.0327, wR2 = 0.0468 R indices (all data) R1 = 0.1004, wR2 = 0.0584 Absolute structure parameter 0.277(13) Largest diff. peak and hole 0.259 and -0.254 e.A^-3 Table 2. Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for C26H26BrNO. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________ x y z U(eq) ________________________________________________________________ Br(1) 4844(1) 7487(1) 1588(1) 54(1) O(1) 5555(4) 10484(4) 2153(2) 41(1) N(1) 6815(5) 10357(5) 1342(2) 27(1) C(1) 7660(7) 9640(6) 935(3) 29(2) C(2) 9206(7) 9052(6) 1028(3) 31(2) C(3) 9774(7) 8230(5) 628(3) 34(2) C(4) 9107(7) 8256(6) 125(3) 40(2) C(5) 7841(7) 9121(6) -18(3) 32(2) C(6) 7041(7) 9692(6) 412(3) 29(2) C(7) 10344(6) 9466(5) 1476(3) 40(2) C(8) 11808(7) 10373(7) 1281(3) 49(2) C(9) 11578(7) 10863(6) 717(3) 38(2) C(10) 10370(6) 11774(5) 604(2) 30(2) C(11) 9695(7) 11850(5) 106(3) 33(2) C(12) 10153(8) 10996(5) -299(2) 33(2) C(13) 11576(8) 10276(6) -229(3) 43(2) C(14) 12269(7) 10212(6) 283(3) 43(2) C(15) 8956(7) 10676(6) -747(3) 44(2) C(16) 7661(7) 9586(6) -578(3) 41(2) C(17) 6141(6) 11633(5) 1207(2) 32(2) C(18) 6324(7) 9860(6) 1827(3) 29(2) C(19) 6641(7) 8442(6) 1936(2) 32(2) C(20) 6726(6) 8146(5) 2527(2) 37(2) C(21) 8364(8) 8567(8) 2769(3) 37(2) C(22) 9762(9) 7816(6) 2696(2) 51(2) C(23) 11283(8) 8239(8) 2880(3) 58(3) C(24) 11426(9) 9386(8) 3144(3) 54(3) C(25) 10050(9) 10110(6) 3237(2) 44(2) C(26) 8520(8) 9734(7) 3044(3) 39(2) ________________________________________________________________ Table 3. Bond lengths [A] and angles [deg] for C26H26BrNO. _____________________________________________________________ Br(1)-C(19) 1.955(5) O(1)-C(18) 1.212(6) N(1)-C(18) 1.373(7) N(1)-C(1) 1.431(7) N(1)-C(17) 1.472(6) C(1)-C(6) 1.396(8) C(1)-C(2) 1.403(7) C(2)-C(3) 1.390(7) C(2)-C(7) 1.507(8) C(3)-C(4) 1.365(8) C(4)-C(5) 1.403(7) C(5)-C(6) 1.385(8) C(5)-C(16) 1.485(9) C(7)-C(8) 1.583(7) C(8)-C(9) 1.509(8) C(9)-C(10) 1.384(7) C(9)-C(14) 1.391(8) C(10)-C(11) 1.359(7) C(11)-C(12) 1.394(7) C(12)-C(13) 1.377(8) C(12)-C(15) 1.513(7) C(13)-C(14) 1.396(9) C(15)-C(16) 1.595(7) C(18)-C(19) 1.520(7) C(19)-C(20) 1.508(7) C(20)-C(21) 1.512(8) C(21)-C(22) 1.379(7) C(21)-C(26) 1.400(9) C(22)-C(23) 1.376(8) C(23)-C(24) 1.367(9) C(24)-C(25) 1.357(8) C(25)-C(26) 1.376(7) C(18)-N(1)-C(1) 124.4(5) C(18)-N(1)-C(17) 115.8(5) C(1)-N(1)-C(17) 118.8(5) C(6)-C(1)-C(2) 119.0(6) C(6)-C(1)-N(1) 118.3(5) C(2)-C(1)-N(1) 121.9(6) C(3)-C(2)-C(1) 116.1(6) C(3)-C(2)-C(7) 120.6(6) C(1)-C(2)-C(7) 122.3(6) C(4)-C(3)-C(2) 121.2(6) C(3)-C(4)-C(5) 122.1(6) C(6)-C(5)-C(4) 114.3(7) C(6)-C(5)-C(16) 123.0(6) C(4)-C(5)-C(16) 121.3(7) C(5)-C(6)-C(1) 122.9(6) C(2)-C(7)-C(8) 113.1(5) C(9)-C(8)-C(7) 113.4(5) C(10)-C(9)-C(14) 117.0(7) C(10)-C(9)-C(8) 120.4(7) C(14)-C(9)-C(8) 120.8(6) C(11)-C(10)-C(9) 120.3(6) C(10)-C(11)-C(12) 121.4(6) C(13)-C(12)-C(11) 118.3(6) C(13)-C(12)-C(15) 120.0(6) C(11)-C(12)-C(15) 120.5(6) C(12)-C(13)-C(14) 118.1(7) C(9)-C(14)-C(13) 122.0(7) C(12)-C(15)-C(16) 112.0(5) C(5)-C(16)-C(15) 114.7(5) O(1)-C(18)-N(1) 122.5(6) O(1)-C(18)-C(19) 119.0(6) N(1)-C(18)-C(19) 118.4(6) C(20)-C(19)-C(18) 112.4(5) C(20)-C(19)-Br(1) 111.3(4) C(18)-C(19)-Br(1) 106.8(4) C(21)-C(20)-C(19) 111.8(5) C(22)-C(21)-C(26) 118.8(6) C(22)-C(21)-C(20) 119.5(7) C(26)-C(21)-C(20) 121.6(6) C(23)-C(22)-C(21) 119.8(6) C(24)-C(23)-C(22) 120.9(7) C(23)-C(24)-C(25) 119.9(7) C(24)-C(25)-C(26) 120.6(6) C(25)-C(26)-C(21) 119.8(6) ______________________________________________________ Symmetry transformations used to generate equivalent atoms: Table 4. Anisotropic displacement parameters (A^2 x 10^3) for C26H26BrNO. The anisotropic displacement factor exponent takes the form: -2 pi^2 [ h^2 a*^2 U11 + ... + 2 h k a* b* U12 ] _______________________________________________________________________ U11 U22 U33 U23 U13 U12 _______________________________________________________________________ Br(1) 59(1) 49(1) 54(1) 8(1) -12(1) -20(1) O(1) 45(3) 41(3) 37(3) -5(2) 9(2) 8(2) N(1) 23(3) 32(4) 25(4) -1(3) 2(2) 4(3) C(1) 23(4) 32(5) 31(5) 5(4) 4(3) -3(3) C(2) 25(4) 21(4) 46(6) 16(4) 10(3) -2(3) C(3) 32(4) 24(4) 47(5) 17(3) 2(4) 7(4) C(4) 44(4) 30(4) 47(6) -21(4) 17(4) -12(3) C(5) 34(4) 30(4) 34(5) 10(4) 1(3) -10(3) C(6) 22(4) 34(5) 32(5) 0(4) 8(3) -1(3) C(7) 29(4) 46(4) 46(5) 15(4) 2(4) 8(4) C(8) 40(4) 45(5) 62(7) 22(5) -18(4) -9(4) C(9) 23(4) 46(5) 45(6) 16(4) -8(3) -9(4) C(10) 27(4) 22(3) 40(5) 8(3) -1(3) 0(3) C(11) 33(4) 23(3) 42(5) 13(3) 7(4) -2(3) C(12) 33(4) 31(4) 35(5) 9(3) 3(4) -21(4) C(13) 37(4) 36(5) 57(7) 9(5) 8(4) -18(4) C(14) 17(4) 37(5) 75(7) -2(5) 10(4) -3(3) C(15) 54(5) 41(5) 37(6) -4(4) 11(4) -16(4) C(16) 47(4) 30(5) 47(6) 0(4) 6(4) -17(4) C(17) 31(4) 22(4) 43(5) -2(3) -3(3) 0(3) C(18) 20(4) 38(5) 29(5) 5(4) -3(3) 0(3) C(19) 34(4) 33(4) 29(5) 2(4) 0(3) -11(3) C(20) 49(4) 33(4) 31(5) 7(3) 1(3) -8(3) C(21) 44(4) 46(5) 20(5) 5(4) -3(4) 4(4) C(22) 63(4) 60(6) 31(4) -8(4) -8(4) 27(5) C(23) 45(5) 86(8) 42(7) -1(5) -7(4) 31(5) C(24) 43(5) 72(7) 48(7) 13(5) -10(4) -10(5) C(25) 53(4) 48(4) 30(5) 4(3) 4(4) -7(5) C(26) 40(4) 40(5) 37(6) 8(4) 7(4) 14(4) _______________________________________________________________________ Table 5. Hydrogen coordinates ( x 10^4) and isotropic displacement parameters (A^2 x 10^3) for C26H26BrNO. ________________________________________________________________ x y z U(iso) ________________________________________________________________ H(3) 10623(7) 7651(5) 705(3) 41 H(4) 9504(7) 7682(6) -130(3) 48 H(6) 6049(7) 10128(6) 351(3) 35 H(7A) 10819(6) 8708(5) 1643(3) 48 H(7B) 9695(6) 9916(5) 1745(3) 48 H(8A) 11888(7) 11102(7) 1522(3) 59 H(8B) 12849(7) 9902(7) 1301(3) 59 H(10) 10018(6) 12336(5) 871(2) 36 H(11) 8911(7) 12485(5) 33(3) 40 H(13) 12063(8) 9844(6) -516(3) 52 H(14) 13222(7) 9720(6) 337(3) 52 H(15A) 9582(7) 10387(6) -1057(3) 53 H(15B) 8351(7) 11446(6) -848(3) 53 H(16A) 6542(7) 9918(6) -625(3) 50 H(16B) 7791(7) 8860(6) -819(3) 50 H(17A) 5149(20) 11534(5) 996(9) 48 H(17B) 6955(15) 12109(11) 1006(10) 48 H(17C) 5880(31) 12090(11) 1531(2) 48 H(19) 7701(7) 8198(6) 1770(2) 39 H(20A) 5819(6) 8580(5) 2709(2) 45 H(20B) 6587(6) 7227(5) 2580(2) 45 H(22) 9678(9) 7027(6) 2524(2) 61 H(23) 12226(8) 7738(8) 2824(3) 69 H(24) 12464(9) 9669(8) 3260(3) 65 H(25) 10141(9) 10867(6) 3433(2) 53 H(26) 7592(8) 10255(7) 3096(3) 47 ________________________________________________________________