#------------------------------------------------------------------------------ #$Date: 2025-08-19 07:12:48 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301798 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010334.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2010334 loop_ _publ_author_name 'Gabriele Bocelli' 'Andrea Cantoni' 'Pietro Cozzini' _publ_section_title ; Stereochemistry of rings. XVIII. 8-tert-Butyl-1,4-dithiaspiro[4.5]decane ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2098 _journal_page_last 2100 _journal_paper_doi 10.1107/S0108270194005950 _journal_volume 50 _journal_year 1994 _chemical_formula_sum 'C12 H22 S2' _chemical_formula_weight 230.43 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 21' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4.00 _cell_length_a 10.041(2) _cell_length_b 17.962(2) _cell_length_c 7.259(3) _cell_measurement_reflns_used 30 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 35.8 _cell_measurement_theta_min 10.8 _cell_volume 1309.2(6) _computing_cell_refinement 'Belletti et al. (1993)' _computing_data_collection 'Belletti, Cantoni & Pasquinelli (1993)' _computing_data_reduction 'Belletti et al. (1993)' _computing_structure_refinement 'SHELX76 (Sheldrick, 1976)' _computing_structure_solution 'SIR92 (Altomare et al., 1986)' _diffrn_ambient_temperature 295(2) _diffrn_measurement_device 'Siemens AED diffractometer' _diffrn_measurement_method \w/2\q _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents 0.0 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1479 _diffrn_reflns_reduction_process ; DIFAU (Belletti et al, 1993) ; _diffrn_reflns_theta_max 70 _diffrn_reflns_theta_min 3 _diffrn_standards_decay_% 11 _diffrn_standards_interval_count 50 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 3.324 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.169 _exptl_crystal_description prism _exptl_crystal_F_000 504.0 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.11 _refine_diff_density_max 0.40 _refine_diff_density_min -0.42 _refine_ls_goodness_of_fit_obs 0.731 _refine_ls_matrix_type full _refine_ls_number_parameters 214 _refine_ls_number_reflns 1479 _refine_ls_R_factor_obs 0.066 _refine_ls_shift/esd_max 0.654 _refine_ls_structure_factor_coef F^2^ _refine_ls_weighting_details 'w = 1.881/(\s^2^F + 0.039996F^2^)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.068 _reflns_number_observed 797 _reflns_number_total 1358 _reflns_observed_criterion I>3\s(I) _cod_data_source_file pa1102.cif _cod_data_source_block Y _cod_depositor_comments ; The following automatic conversions were performed: '_cell_measurement_temperature' value 'room' was changed to '295(2)' - the room/ambient temperature average [293;298] in Kelvins(K) was taken. '_diffrn_ambient_temperature' value 'room' was changed to '295(2)' - the room/ambient temperature average [293;298] in Kelvins(K) was taken. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_cell_measurement_temperature' value 'room' was changed to '295(2)' - the room/ambient temperature average [293;298] in Kelvins(K) was taken. '_diffrn_ambient_temperature' value 'room' was changed to '295(2)' - the room/ambient temperature average [293;298] in Kelvins(K) was taken. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_refine_ls_weighting_scheme' value ' w = 1.881/(\s^2^F + 0.039996F^2^)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1.881/(\s^2^F + 0.039996F^2^)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 2010334 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 0.0457(14) 0.0932(15) 0.116(3) 0.0230(18) 0.0196(14) 0.0072(9) S2 0.0587(13) 0.0553(10) 0.092(2) 0.0003(12) 0.0010(12) 0.0066(7) C1 0.073(6) 0.109(8) 0.079(10) 0.003(7) 0.016(7) -0.015(5) C2 0.078(7) 0.079(5) 0.095(10) 0.021(6) 0.007(8) -0.000(4) C3 0.038(4) 0.048(3) 0.074(8) -0.010(4) -0.005(5) 0.002(2) C4 0.057(5) 0.052(3) 0.069(9) -0.007(4) -0.012(5) -0.006(3) C5 0.061(5) 0.052(4) 0.087(8) -0.014(5) -0.008(5) -0.002(3) C6 0.046(4) 0.049(4) 0.061(7) -0.009(3) -0.006(5) 0.002(3) C7 0.064(7) 0.058(5) 0.084(11) -0.006(4) -0.014(8) -0.012(3) C8 0.070(6) 0.050(4) 0.066(7) -0.012(4) -0.005(6) -0.011(4) C9 0.064(5) 0.052(4) 0.087(9) -0.003(4) 0.010(6) 0.004(4) C10 0.082(8) 0.119(9) 0.087(14) 0.000(9) 0.017(8) 0.053(7) C11 0.128(12) 0.051(4) 0.111(14) -0.003(6) -0.020(11) -0.004(6) C12 0.133(10) 0.076(5) 0.075(9) 0.012(6) -0.004(8) 0.024(7) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_type_symbol S1 -0.1225(2) 0.16430(10) 0.55790 0.0849(12) aniso . . S S2 0.1252(2) 0.07940(10) 0.5172(7) 0.0687(9) aniso . . S C1 -0.1014(12) 0.0865(8) 0.706(2) 0.087(4) aniso . . C C2 0.0458(11) 0.0744(6) 0.7423(19) 0.084(5) aniso . . C C3 0.0387(7) 0.1628(4) 0.4426(17) 0.053(3) aniso . . C C4 0.1178(8) 0.2328(4) 0.4909(19) 0.059(4) aniso . . C C5 0.0587(9) 0.3034(4) 0.4139(17) 0.067(4) aniso . . C C6 0.0465(8) 0.3004(4) 0.2045(16) 0.052(3) aniso . . C C7 -0.0360(13) 0.2312(5) 0.1531(19) 0.069(5) aniso . . C C8 0.0216(12) 0.1608(4) 0.2319(18) 0.062(4) aniso . . C C9 0.0001(9) 0.3730(4) 0.113(2) 0.068(3) aniso . . C C10 -0.1400(13) 0.3952(9) 0.166(2) 0.096(6) aniso . . C C11 0.0968(18) 0.4361(6) 0.156(2) 0.097(6) aniso . . C C12 0.0033(18) 0.3633(7) -0.0954(18) 0.095(5) aniso . . C H1A -0.148(13) 0.038(7) 0.73(2) 0.12(4) iso . C1 H H1B -0.129(12) 0.094(7) 0.85(3) 0.09(4) iso . C1 H H2A 0.05(3) 0.094(17) 0.84(6) 0.30(9) iso . C1 H H2B 0.058(7) 0.024(4) 0.821(13) 0.052(19) iso . C2 H H4A 0.202(11) 0.212(6) 0.399(19) 0.10(4) iso . C4 H H4B 0.148(17) 0.233(10) 0.61(3) 0.12(6) iso . C4 H H5A -0.043(8) 0.306(4) 0.464(14) 0.05(2) iso . C5 H H5B 0.093(8) 0.352(5) 0.509(14) 0.11(2) iso . C5 H H6 0.137(9) 0.294(5) 0.138(17) 0.06(3) iso . C6 H H7A -0.045(16) 0.228(8) 0.01(3) 0.08(6) iso . C7 H H7B -0.121(9) 0.238(4) 0.221(14) 0.05(2) iso . C7 H H8A 0.103(9) 0.145(4) 0.193(13) 0.051(18) iso . C8 H H8B -0.05(3) 0.121(14) 0.24(4) 0.21(9) iso . C8 H H10A -0.142(10) 0.402(5) 0.29(2) 0.02(3) iso . C10 H H10B -0.184(9) 0.357(4) 0.076(16) 0.06(3) iso . C10 H H10C -0.174(13) 0.453(6) 0.11(2) 0.10(4) iso . C10 H H11A 0.111(15) 0.439(9) 0.27(4) 0.09(7) iso . C11 H H11B 0.084(14) 0.484(8) 0.09(3) 0.11(4) iso . C11 H H11C 0.163(15) 0.417(8) 0.07(3) 0.11(5) iso . C11 H H12A 0.11(2) 0.346(13) -0.14(4) 0.22(8) iso . C12 H H12B -0.02(2) 0.313(12) -0.19(4) 0.14(7) iso . C12 H H12C -0.013(18) 0.396(11) -0.17(4) 0.19(7) iso . C12 H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S Sulphur 0.319 0.557 ;International Tables for X-ray Crystallography (1974, Vol IV, Tables 2.2A, 2.2C and 2.3.1) ; C Carbon 0.017 0.009 ;International Tables for X-ray Crystallography (1974, Vol IV, Tables 2.2A, 2.2C and 2.3.1) ; H Hydrogen 0.000 0.000 ;International Tables for X-ray Crystallography (1974, Vol IV, Tables 2.2A, 2.2C and 2.3.1) ; loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 3 2 1 -5 -5 1 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C1 S1 C3 99.3(5) yes C2 S2 C3 95.7(5) yes S1 C1 H1B 117(7) no S1 C1 H1A 136(8) no S1 C1 C2 109.5(9) yes H1A C1 H1B 81(12) no C2 C1 H1B 96(8) no C2 C1 H1A 108(7) no S2 C2 C1 105.4(9) yes C1 C2 H2B 109(4) no S2 C2 H2B 118(4) no S1 C3 S2 107.5(4) yes S2 C3 C8 109.3(5) yes S2 C3 C4 111.2(5) yes S1 C3 C8 111.0(5) yes S1 C3 C4 110.1(6) yes C4 C3 C8 107.8(7) yes C3 C4 H4B 113(12) no C3 C4 H4A 89(6) no C3 C4 C5 113.7(7) yes H4A C4 H4B 107(13) no C5 C4 H4B 119(12) no C5 C4 H4A 110(6) no C4 C5 H5B 107(5) no C4 C5 H5A 106(4) no C4 C5 C6 111.8(7) yes H5A C5 H5B 93(6) no C6 C5 H5B 130(4) no C6 C5 H5A 105(5) no C5 C6 H6 114(5) no C5 C6 C9 115.2(8) yes C5 C6 C7 108.3(8) yes C9 C6 H6 99(6) no C7 C6 H6 106(6) no C7 C6 C9 114.7(8) yes C6 C7 H7B 104(5) no C6 C7 H7A 109(8) no C6 C7 C8 112.3(9) yes H7A C7 H7B 115(10) no C8 C7 H7B 104(5) no C8 C7 H7A 112(8) no C3 C8 C7 113.7(9) yes C7 C8 H8B 111(15) no C7 C8 H8A 119(5) no C3 C8 H8B 90(17) no C3 C8 H8A 102(6) no H8A C8 H8B 117(15) no C6 C9 C12 109.1(8) yes C6 C9 C11 110.4(9) yes C6 C9 C10 113.4(8) yes C11 C9 C12 106.0(9) yes C10 C9 C12 107.5(10) yes C10 C9 C11 110.2(9) yes C9 C10 H10C 115(6) no C9 C10 H10B 94(5) no C9 C10 H10A 108(7) no H10B C10 H10C 103(9) no H10A C10 H10C 103(9) no H10A C10 H10B 134(8) no C9 C11 H11C 92(9) no C9 C11 H11B 119(9) no C9 C11 H11A 112(12) no H11B C11 H11C 95(14) no H11A C11 H11C 123(14) no H11A C11 H11B 114(15) no C9 C12 H12C 126(14) no C9 C12 H12B 133(12) no C9 C12 H12A 111(15) no H12B C12 H12C 95(11) no H12A C12 H12C 100(11) no H12A C12 H12B 79(18) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag S1 C1 1.777(15) yes S1 C3 1.822(8) yes S2 C2 1.820(14) yes S2 C3 1.814(8) yes C1 C2 1.517(17) yes C1 H1A 1.00(12) no C1 H1B 1.08(19) no C2 H2B 1.07(7) no C3 C4 1.528(11) yes C3 C8 1.539(18) yes C4 C5 1.508(12) yes C4 H4A 1.14(12) no C4 H4B 0.9(2) no C5 C6 1.526(17) yes C5 H5A 1.09(8) no C5 H5B 1.17(9) no C6 C7 1.540(13) yes C6 C9 1.536(12) yes C6 H6 1.03(10) no C7 C8 1.504(14) yes C7 H7A 1.1(2) no C7 H7B 1.00(9) no C8 H8A 0.91(9) no C8 H8B 1.0(3) no C9 C10 1.511(16) yes C9 C11 1.525(17) yes C9 C12 1.52(2) yes C10 H10A 0.91(14) no C10 H10B 1.04(10) no C10 H10C 1.18(12) no C11 H11A 0.8(3) no C11 H11B 0.97(15) no C11 H11C 0.99(17) no C12 H12A 1.1(3) no C12 H12B 1.2(2) no C12 H12C 0.8(2) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 12616133