data_2013953 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first o421 _journal_page_last o426 _publ_section_title ; Molecular conformation and supramolecular aggregation in four 2,3,4,5-tetrahydro-3,4-diphenylbenzothiazepines ; loop_ _publ_author_name 'Muthukumar, Manivannan ' 'Thanikasalam, Kanagasabapathy' 'Mohamed, E. Mothi' 'Low, John N.' 'Glidewell, Christopher' _chemical_formula_moiety 'C28 H23 N O S' _chemical_formula_sum 'C28 H23 N O S' _chemical_formula_iupac 'C28 H23 N O S' _chemical_formula_weight 421.53 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 30.1891(8) _cell_length_b 14.8005(3) _cell_length_c 9.7965(3) _cell_angle_alpha 90.00 _cell_angle_beta 102.2570(16) _cell_angle_gamma 90.00 _cell_volume 4277.43(19) _cell_formula_units_Z 8 _cell_measurement_temperature 120(2) _exptl_crystal_density_diffrn 1.309 _diffrn_ambient_temperature 120(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol S1 0.094107(14) 0.42954(3) 0.77386(4) 0.02642(13) Uani d . 1 . . S O5 0.17444(4) 0.15956(8) 0.69736(13) 0.0315(3) Uani d . 1 . . O N5 0.12068(4) 0.26493(8) 0.62342(14) 0.0208(3) Uani d . 1 . . N C2 0.14420(5) 0.46165(11) 0.70379(17) 0.0232(4) Uani d . 1 . . C C3 0.14544(6) 0.41805(10) 0.56286(17) 0.0228(3) Uani d . 1 . . C C4 0.15486(5) 0.31680(10) 0.56536(16) 0.0213(3) Uani d . 1 . . C C6 0.04472(6) 0.24342(11) 0.47728(17) 0.0252(4) Uani d . 1 . . C C7 0.00021(6) 0.27212(12) 0.43145(18) 0.0289(4) Uani d . 1 . . C C8 -0.01450(6) 0.35052(12) 0.48598(18) 0.0297(4) Uani d . 1 . . C C9 0.01483(6) 0.39916(11) 0.58627(18) 0.0256(4) Uani d . 1 . . C C10 0.05930(5) 0.37055(11) 0.63496(17) 0.0222(3) Uani d . 1 . . C C11 0.07424(5) 0.29148(10) 0.57957(16) 0.0212(3) Uani d . 1 . . C C21 0.18738(5) 0.44868(10) 0.81379(16) 0.0211(3) Uani d . 1 . . C C22 0.22147(6) 0.51296(11) 0.82174(18) 0.0258(4) Uani d . 1 . . C C23 0.26166(6) 0.50527(12) 0.92018(19) 0.0300(4) Uani d . 1 . . C C24 0.26810(6) 0.43394(12) 1.01364(19) 0.0290(4) Uani d . 1 . . C C25 0.23471(6) 0.36931(11) 1.00595(17) 0.0274(4) Uani d . 1 . . C C26 0.19454(6) 0.37592(11) 0.90624(17) 0.0234(4) Uani d . 1 . . C C41 0.15783(5) 0.27965(10) 0.42232(16) 0.0205(3) Uani d . 1 . . C C42 0.12596(6) 0.30039(11) 0.30132(17) 0.0237(4) Uani d . 1 . . C C43 0.12925(6) 0.26244(12) 0.17391(18) 0.0270(4) Uani d . 1 . . C C44 0.16410(6) 0.20381(11) 0.16507(18) 0.0285(4) Uani d . 1 . . C C45 0.19614(6) 0.18313(12) 0.28431(18) 0.0291(4) Uani d . 1 . . C C46 0.19296(6) 0.22055(11) 0.41200(18) 0.0251(4) Uani d . 1 . . C C51 0.10328(6) 0.12645(10) 0.74628(17) 0.0239(4) Uani d . 1 . . C C52 0.07184(6) 0.15941(11) 0.81872(18) 0.0290(4) Uani d . 1 . . C C53 0.04732(7) 0.10049(13) 0.8830(2) 0.0378(5) Uani d . 1 . . C C54 0.05359(7) 0.00808(13) 0.8753(2) 0.0428(5) Uani d . 1 . . C C55 0.08459(7) -0.02543(12) 0.8026(2) 0.0427(5) Uani d . 1 . . C C56 0.10975(6) 0.03312(11) 0.7399(2) 0.0332(4) Uani d . 1 . . C C57 0.13505(6) 0.18430(11) 0.68621(17) 0.0243(4) Uani d . 1 . . C H2 0.1415 0.5282 0.6860 0.028 Uiso calc R 1 . . H H22 0.2171 0.5627 0.7589 0.031 Uiso calc R 1 . . H H23 0.2849 0.5491 0.9236 0.036 Uiso calc R 1 . . H H24 0.2954 0.4295 1.0827 0.035 Uiso calc R 1 . . H H25 0.2392 0.3199 1.0693 0.033 Uiso calc R 1 . . H H26 0.1719 0.3307 0.9011 0.028 Uiso calc R 1 . . H H3A 0.1159 0.4292 0.4985 0.027 Uiso calc R 1 . . H H3B 0.1690 0.4489 0.5235 0.027 Uiso calc R 1 . . H H4 0.1850 0.3068 0.6292 0.026 Uiso calc R 1 . . H H42 0.1018 0.3407 0.3058 0.028 Uiso calc R 1 . . H H43 0.1073 0.2770 0.0921 0.032 Uiso calc R 1 . . H H44 0.1661 0.1779 0.0778 0.034 Uiso calc R 1 . . H H45 0.2204 0.1433 0.2789 0.035 Uiso calc R 1 . . H H46 0.2150 0.2057 0.4934 0.030 Uiso calc R 1 . . H H52 0.0672 0.2227 0.8240 0.035 Uiso calc R 1 . . H H53 0.0260 0.1235 0.9329 0.045 Uiso calc R 1 . . H H54 0.0366 -0.0322 0.9198 0.051 Uiso calc R 1 . . H H55 0.0886 -0.0888 0.7958 0.051 Uiso calc R 1 . . H H56 0.1316 0.0099 0.6922 0.040 Uiso calc R 1 . . H H6 0.0550 0.1906 0.4384 0.030 Uiso calc R 1 . . H H7 -0.0201 0.2382 0.3630 0.035 Uiso calc R 1 . . H H8 -0.0448 0.3706 0.4541 0.036 Uiso calc R 1 . . H H9 0.0046 0.4529 0.6226 0.031 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 0.0271(2) 0.0301(2) 0.0232(2) -0.00194(18) 0.00794(17) -0.00742(18) C2 0.0304(9) 0.0193(8) 0.0210(8) -0.0017(7) 0.0079(7) -0.0007(7) C21 0.0266(8) 0.0202(8) 0.0184(8) -0.0001(6) 0.0092(6) -0.0043(6) C22 0.0338(9) 0.0232(8) 0.0244(9) -0.0018(7) 0.0155(7) -0.0006(7) C23 0.0274(9) 0.0324(9) 0.0329(10) -0.0069(7) 0.0124(8) -0.0079(8) C24 0.0249(9) 0.0380(10) 0.0245(9) 0.0021(8) 0.0060(7) -0.0084(8) C25 0.0365(10) 0.0260(8) 0.0209(9) 0.0034(7) 0.0090(7) -0.0009(7) C26 0.0292(9) 0.0200(8) 0.0220(9) -0.0040(7) 0.0073(7) -0.0034(7) C3 0.0277(8) 0.0223(8) 0.0190(8) -0.0016(7) 0.0063(7) 0.0003(7) C4 0.0245(8) 0.0221(8) 0.0178(8) -0.0003(6) 0.0057(6) 0.0003(6) C41 0.0239(8) 0.0192(7) 0.0199(8) -0.0034(6) 0.0080(6) -0.0005(6) C42 0.0254(8) 0.0245(8) 0.0228(9) 0.0024(7) 0.0083(7) -0.0009(7) C43 0.0294(9) 0.0326(9) 0.0192(9) 0.0020(7) 0.0053(7) 0.0003(7) C44 0.0352(10) 0.0305(9) 0.0223(9) 0.0009(8) 0.0121(7) -0.0039(7) C45 0.0305(9) 0.0306(9) 0.0286(9) 0.0062(7) 0.0120(7) -0.0023(8) C46 0.0254(8) 0.0255(8) 0.0250(9) 0.0013(7) 0.0064(7) 0.0019(7) N5 0.0260(7) 0.0185(6) 0.0192(7) 0.0020(5) 0.0074(6) 0.0032(5) C57 0.0322(9) 0.0218(8) 0.0199(8) 0.0037(7) 0.0080(7) -0.0002(7) O5 0.0314(7) 0.0292(6) 0.0357(7) 0.0084(5) 0.0110(5) 0.0087(5) C51 0.0329(9) 0.0210(8) 0.0179(8) 0.0030(7) 0.0057(7) 0.0028(7) C52 0.0419(10) 0.0220(8) 0.0257(9) 0.0052(7) 0.0128(8) 0.0036(7) C53 0.0498(12) 0.0326(10) 0.0382(11) 0.0089(9) 0.0253(9) 0.0064(8) C54 0.0541(12) 0.0297(10) 0.0526(13) 0.0012(9) 0.0289(10) 0.0127(9) C55 0.0593(13) 0.0206(9) 0.0556(14) 0.0039(9) 0.0292(11) 0.0067(9) C56 0.0426(11) 0.0248(9) 0.0376(11) 0.0068(8) 0.0206(9) 0.0021(8) C6 0.0319(9) 0.0222(8) 0.0228(9) -0.0043(7) 0.0089(7) -0.0019(7) C7 0.0283(9) 0.0357(10) 0.0217(9) -0.0090(7) 0.0031(7) -0.0001(8) C8 0.0247(9) 0.0351(10) 0.0286(9) 0.0000(7) 0.0042(7) 0.0054(8) C9 0.0282(9) 0.0235(8) 0.0259(9) 0.0022(7) 0.0072(7) 0.0040(7) C10 0.0262(8) 0.0217(8) 0.0191(8) -0.0012(6) 0.0060(6) 0.0019(7) C11 0.0257(8) 0.0203(8) 0.0185(8) -0.0001(6) 0.0064(6) 0.0036(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 C10 . 1.7637(16) no S1 C2 . 1.8507(16) no C2 C21 . 1.517(2) no C2 C3 . 1.532(2) no C2 H2 . 1.00 no C21 C22 . 1.391(2) no C21 C26 . 1.394(2) no C22 C23 . 1.385(3) no C22 H22 . 0.95 no C23 C24 . 1.384(3) no C23 H23 . 0.95 no C24 C25 . 1.380(2) no C24 H24 . 0.95 no C25 C26 . 1.390(2) no C25 H25 . 0.95 no C26 H26 . 0.95 no C3 C4 . 1.525(2) no C3 H3A . 0.99 no C3 H3B . 0.99 no C4 N5 . 1.492(2) no C4 C41 . 1.526(2) no C4 H4 . 1.00 no C41 C42 . 1.393(2) no C41 C46 . 1.395(2) no C42 C43 . 1.391(2) no C42 H42 . 0.95 no C43 C44 . 1.381(2) no C43 H43 . 0.95 no C44 C45 . 1.384(2) no C44 H44 . 0.95 no C45 C46 . 1.390(2) no C45 H45 . 0.95 no C46 H46 . 0.95 no N5 C57 . 1.370(2) no N5 C11 . 1.431(2) no C57 O5 . 1.227(2) no C57 C51 . 1.496(2) no C51 C52 . 1.389(2) no C51 C56 . 1.398(2) no C52 C53 . 1.380(3) no C52 H52 . 0.95 no C53 C54 . 1.385(3) no C53 H53 . 0.95 no C54 C55 . 1.383(3) no C54 H54 . 0.95 no C55 C56 . 1.379(3) no C55 H55 . 0.95 no C56 H56 . 0.95 no C6 C11 . 1.388(2) no C6 C7 . 1.390(2) no C6 H6 . 0.95 no C7 C8 . 1.389(3) no C7 H7 . 0.95 no C8 C9 . 1.378(2) no C8 H8 . 0.95 no C9 C10 . 1.392(2) no C9 H9 . 0.95 no C10 C11 . 1.404(2) no