#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003777.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2003777 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1641 _journal_page_last 1643 _publ_section_title ; (+-)-1-Acetoxy-8-hydroxy-1,4,4a,9a-tetrahydroanthraquinone ; _chemical_formula_sum 'C16 H14 O5' _chemical_formula_structural 'C16 H14 O5' _chemical_formula_weight 286.27 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _symmetry_space_group_name_H-M 'P b c a' _cell_length_a 14.383(4) _cell_length_b 9.579(2) _cell_length_c 20.122(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2772.3(12) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.372 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 15 _cell_measurement_theta_max 45 _exptl_absorpt_coefficient_mu 0.856 _cell_measurement_temperature 293(2) _exptl_crystal_description needle _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_colour 'pale yellow' _chemical_compound_source ; moved to publ/section/exptl/prep ; _diffrn_measurement_device P4 _diffrn_measurement_method \q/2\q _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 1845 _reflns_number_total 1844 _reflns_number_observed 1599 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.1303 _diffrn_reflns_theta_max 56.73 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 1 _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 3 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0478 _refine_ls_wR_factor_obs 0.1344 _refine_ls_wR_factor_all 0.1427 _refine_ls_goodness_of_fit_obs 1.104 _refine_ls_goodness_of_fit_all 1.081 _refine_ls_number_reflns 1844 _refine_ls_number_parameters 246 _refine_ls_hydrogen_treatment 'All H atoms were refined isotropically' _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.0810P)^2^ + 1.5334P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.016 _refine_diff_density_max 0.225 _refine_diff_density_min -0.164 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0181 0.0091 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.0000 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0492 0.0322 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 1 0.5587(2) 0.1146(3) 0.29169(14) 0.0481(7) C2 1 0.5930(3) 0.1761(4) 0.2283(2) 0.0702(11) C3 1 0.6744(3) 0.1486(4) 0.2035(2) 0.0699(11) C4 1 0.7440(3) 0.0540(4) 0.23402(15) 0.0571(9) C4a 1 0.7187(2) 0.0070(3) 0.30400(13) 0.0384(7) C5 1 0.7785(2) 0.1041(3) 0.48043(14) 0.0471(7) C6 1 0.7536(2) 0.0632(4) 0.54421(15) 0.0572(9) C7 1 0.6773(2) -0.0189(4) 0.55472(15) 0.0525(8) C8 1 0.6236(2) -0.0621(3) 0.50128(12) 0.0391(7) C8a 1 0.6469(2) -0.0228(3) 0.43682(12) 0.0339(6) C9 1 0.5872(2) -0.0597(3) 0.38089(12) 0.0362(6) C9a 1 0.6141(2) -0.0145(3) 0.31199(12) 0.0383(6) C10 1 0.7571(2) 0.0973(3) 0.35832(13) 0.0390(6) C10a 1 0.7266(2) 0.0611(3) 0.42686(12) 0.0352(6) C11 1 0.4984(2) 0.3030(3) 0.35818(13) 0.0421(7) C12 1 0.5236(3) 0.4114(4) 0.4077(2) 0.0607(9) O1 1 0.57082(12) 0.2200(2) 0.34428(9) 0.0454(5) O2 1 0.81466(14) 0.1883(2) 0.34869(10) 0.0578(6) O3 1 0.51368(12) -0.1239(2) 0.38955(9) 0.0483(6) O4 1 0.54838(14) -0.1425(2) 0.51409(10) 0.0504(6) O5 1 0.42382(15) 0.2906(2) 0.33282(10) 0.0619(6) H1 1 0.4931(20) 0.0939(30) 0.2908(14) 0.044(8) H2 1 0.5449(33) 0.2353(56) 0.2049(25) 0.122(16) H3 1 0.6913(24) 0.1842(40) 0.1636(19) 0.079(11) H41 1 0.8011(29) 0.0967(44) 0.2340(20) 0.086(13) H42 1 0.7511(28) -0.0340(47) 0.2054(20) 0.091(12) H4A 1 0.7472(18) -0.0810(30) 0.3134(13) 0.037(7) H5 1 0.8344(22) 0.1546(33) 0.4742(15) 0.053(9) H6 1 0.7924(25) 0.0951(38) 0.5809(18) 0.080(11) H7 1 0.6539(22) -0.0511(35) 0.5947(17) 0.063(9) H9A 1 0.5928(21) -0.0871(34) 0.2813(15) 0.061(9) H12A 1 0.4695(31) 0.4328(49) 0.4391(23) 0.107(14) H12B 1 0.5441(34) 0.4821(58) 0.3862(23) 0.113(18) H12C 1 0.5756(26) 0.3800(38) 0.4345(18) 0.071(11) HO4 1 0.5169(23) -0.1474(37) 0.4701(19) 0.068(10) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 C1 0.058(2) 0.0085(15) -0.0136(14) 0.048(2) -0.0062(13) 0.038(2) C2 0.112(3) 0.028(2) -0.013(2) 0.059(2) 0.006(2) 0.039(2) C3 0.121(3) 0.010(2) 0.010(2) 0.057(2) 0.009(2) 0.032(2) C4 0.076(2) -0.003(2) 0.015(2) 0.058(2) 0.0055(15) 0.038(2) C4a 0.046(2) 0.0014(13) 0.0057(12) 0.0344(15) 0.0011(11) 0.0348(14) C5 0.043(2) -0.0048(14) -0.0063(13) 0.049(2) -0.0068(14) 0.050(2) C6 0.052(2) 0.004(2) -0.0141(15) 0.079(2) -0.013(2) 0.041(2) C7 0.050(2) 0.006(2) -0.0010(13) 0.077(2) 0.002(2) 0.031(2) C8 0.041(2) 0.0081(13) 0.0030(12) 0.0420(14) 0.0021(11) 0.0343(14) C8a 0.0350(13) 0.0035(11) 0.0024(11) 0.0356(13) -0.0010(11) 0.0311(14) C9 0.0381(15) 0.0028(12) -0.0004(11) 0.0320(14) -0.0046(11) 0.0384(15) C9a 0.049(2) 0.0028(12) -0.0027(12) 0.0366(14) -0.0051(11) 0.0292(13) C10 0.0378(14) 0.0022(12) 0.0020(12) 0.0336(14) 0.0059(12) 0.046(2) C10a 0.0379(14) 0.0018(11) -0.0030(11) 0.0308(13) 0.0002(11) 0.0370(14) C11 0.046(2) 0.0025(13) 0.0010(13) 0.041(2) 0.0057(12) 0.0385(15) C12 0.063(2) -0.001(2) 0.008(2) 0.053(2) -0.012(2) 0.067(2) O1 0.0484(11) 0.0073(9) -0.0084(8) 0.0462(11) -0.0076(9) 0.0416(11) O2 0.0620(13) -0.0173(11) 0.0012(10) 0.0494(12) 0.0109(10) 0.0620(13) O3 0.0403(11) -0.0118(9) 0.0016(8) 0.0581(13) -0.0092(9) 0.0463(11) O4 0.0484(12) -0.0034(10) 0.0089(9) 0.0590(13) 0.0098(10) 0.0438(12) O5 0.0527(13) 0.0140(11) -0.0104(11) 0.073(2) -0.0065(11) 0.0594(14)