#------------------------------------------------------------------------------ #$Date: 2022-10-03 15:40:12 +0100 (Mon, 03 Oct 2022) $ #$Revision: 278324 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/13/2101380.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_2101380 loop_ _publ_author_name 'Iwasaki, F.' 'Sakuratani, M.' 'Kaneko, H.' 'Yasui, M.' 'Kamiya, N.' 'Iwasaki, H.' _publ_section_title ; Structure determination of organic compounds using an in-laboratory rapid X-ray measurement system -- comparison with structures determined by a four-circle diffractometer ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 1028 _journal_page_last 1035 _journal_paper_doi 10.1107/S0108768195006914 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'C20 H30 O4' _chemical_formula_weight 334.46 _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 104.820(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.8850(10) _cell_length_b 10.1690(10) _cell_length_c 17.597(2) _cell_volume 1883.1(3) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 0.075 _exptl_crystal_density_diffrn 1.180 _exptl_crystal_density_meas 1.184 _cod_data_source_file as0654.cif _cod_database_code 2101380 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x+1/2,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O(1) -.06487(14) .37372(16) .24353(8) O(2) .09584(13) .24512(16) .30555(7) O(3) -.24657(14) .1868(2) .07682(10) O(4) -.12078(12) .09923(14) .18562(8) C(1) .11950(16) .26818(17) .02143(9) C(2) .22017(16) .28816(16) .09031(10) C(3) .18679(16) .31308(17) .16220(9) C(4) .0668(2) .2780(2) .16910(10) C(5) -.0207(2) .2195(2) .10580(10) C(6) .0033(2) .2158(2) .03200(10) C(11) .1211(2) .3216(2) -.06220(10) C(12) .2195(3) .4323(2) -.05580(10) C(13) .1404(2) .2178(2) -.12250(10) C(14) -.0066(2) .3920(2) -.09790(10) C(21) .3640(2) .2580(2) .09630(10) C(22) .4060(2) .1616(3) .16620(10) C(23) .4561(2) .3754(3) .1090(2) C(24) .3838(2) .1766(2) .02720(10) C(31) .2717(2) .3907(2) .22880(10) C(41) .0250(2) .3058(2) .24220(10) C(42) .0543(2) .2640(3) .37660(10) C(51) -.1431(2) .1687(2) .11870(10) C(52) -.2320(2) .0604(3) .2111(2) C(61) -.0906(2) .1436(2) -.03330(10) H(121) .215(2) .478(3) -.1060(10) H(122) .212(2) .499(2) -.0200(10) H(123) .313(2) .404(2) -.0390(10) H(131) .135(3) .257(3) -.173(2) H(132) .233(4) .168(4) -.113(2) H(133) .086(3) .144(3) -.129(2) H(141) -.020(2) .459(2) -.0680(10) H(142) -.076(3) .334(3) -.1120(10) H(143) .005(3) .449(3) -.1480(10) H(221) .492(3) .115(3) .163(2) H(222) .418(2) .201(2) .2120(10) H(223) .348(3) .085(3) .160(2) H(231) .482(4) .411(4) .158(2) H(232) .537(4) .359(4) .096(2) H(233) .425(3) .451(3) .076(2) H(241) .475(2) .133(2) .0390(10) H(242) .381(2) .224(2) -.0190(10) H(243) .324(2) .103(2) .0180(10) H(311) .234(3) .454(3) .248(2) H(312) .304(3) .338(3) .267(2) H(313) .352(3) .442(3) .216(2) H(421) -.036(3) .221(3) .370(2) H(422) .095(3) .215(3) .412(2) H(423) .057(4) .365(4) .389(2) H(521) -.269(2) .134(2) .2230(10) H(522) -.301(3) .017(3) .169(2) H(523) -.207(3) .000(3) .255(2) H(611) -.060(2) .109(3) -.0740(10) H(612) -.127(2) .049(2) -.0110(10) H(613) -.166(2) .183(3) -.0510(10) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(41) O(2) C(42) 115.3(2) C(51) O(4) C(52) 116.8(2) C(2) C(1) C(6) 117.6(2) C(2) C(1) C(11) 123.4(2) C(6) C(1) C(11) 118.2(2) C(1) C(2) C(3) 117.1(2) C(1) C(2) C(21) 124.7(2) C(3) C(2) C(21) 117.1(2) C(2) C(3) C(4) 119.8(2) C(2) C(3) C(31) 122.0(2) C(4) C(3) C(31) 117.8(2) C(3) C(4) C(5) 120.2(2) C(3) C(4) C(41) 122.0(2) C(5) C(4) C(41) 117.7(2) C(4) C(5) C(6) 119.9(2) C(4) C(5) C(51) 118.6(2) C(6) C(5) C(51) 121.4(2) C(1) C(6) C(5) 119.8(2) C(1) C(6) C(61) 122.4(2) C(5) C(6) C(61) 117.6(2) C(1) C(11) C(12) 111.3(2) C(1) C(11) C(13) 116.2(2) C(1) C(11) C(14) 108.0(2) C(12) C(11) C(13) 109.8(2) C(12) C(11) C(14) 103.3(2) C(13) C(11) C(14) 107.3(2) C(2) C(21) C(22) 105.1(2) C(2) C(21) C(23) 117.3(2) C(2) C(21) C(24) 112.6(2) C(22) C(21) C(23) 109.4(2) C(22) C(21) C(24) 102.0(2) C(23) C(21) C(24) 109.2(2) O(1) C(41) O(2) 123.2(2) O(1) C(41) C(4) 123.7(2) O(2) C(41) C(4) 113.1(2) O(3) C(51) O(4) 122.8(2) O(3) C(51) C(5) 126.4(2) O(4) C(51) C(5) 110.8(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O(1) C(41) 1.198(3) O(2) C(41) 1.338(2) O(2) C(42) 1.449(3) O(3) C(51) 1.198(2) O(4) C(51) 1.340(3) O(4) C(52) 1.447(3) C(1) C(2) 1.422(2) C(1) C(6) 1.418(3) C(1) C(11) 1.576(3) C(2) C(3) 1.426(3) C(2) C(21) 1.570(3) C(3) C(4) 1.380(3) C(3) C(31) 1.523(3) C(4) C(5) 1.397(2) C(4) C(41) 1.500(3) C(5) C(6) 1.390(3) C(5) C(51) 1.493(3) C(6) C(61) 1.521(3) C(11) C(12) 1.530(3) C(11) C(13) 1.547(3) C(11) C(14) 1.550(3) C(21) C(22) 1.548(3) C(21) C(23) 1.540(4) C(21) C(24) 1.536(3) C(12) H(121) 0.99(3) C(12) H(122) 0.95(2) C(12) H(123) 1.03(2) C(13) H(131) 0.97(3) C(13) H(132) 1.10(4) C(13) H(133) 0.94(3) C(14) H(141) 0.90(2) C(14) H(142) 0.93(3) C(14) H(143) 1.08(3) C(22) H(221) 1.07(3) C(22) H(222) 0.88(3) C(22) H(223) 0.99(3) C(23) H(231) 0.92(4) C(23) H(232) 0.98(4) C(23) H(233) 0.97(3) C(24) H(241) 1.06(3) C(24) H(242) 0.94(2) C(24) H(243) 0.98(2) C(31) H(311) 0.87(3) C(31) H(312) 0.86(3) C(31) H(313) 1.09(3) C(42) H(421) 1.06(3) C(42) H(422) 0.83(3) C(42) H(423) 1.05(4) C(52) H(521) 0.90(3) C(52) H(522) 1.01(3) C(52) H(523) 0.97(3) C(61) H(611) 0.94(3) C(61) H(612) 1.15(3) C(61) H(613) 0.89(3)