#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/35/2003505.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_2003505 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 908 _journal_page_last 912 _publ_section_title ; Triterpenoide. VII.\\dagger \"Uber die Struktur von neuen 1,2-seco-Derivaten des Olenanols\"auremethylesters ; _chemical_formula_sum 'C31 H44 O7' _chemical_formula_weight 528.68 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,y+1/2,-z' _cell_length_a 7.491(1) _cell_length_b 12.188(2) _cell_length_c 15.744(3) _cell_angle_alpha 90. _cell_angle_beta 97.95(1) _cell_angle_gamma 90. _cell_volume 1423.6(4) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.233 _exptl_crystal_density_meas ? _diffrn_radiation_type 'CuK\a' _diffrn_radiation_wavelength 1.54178 _cell_measurement_reflns_used 15 _cell_measurement_theta_min 11 _cell_measurement_theta_max 15 _exptl_absorpt_coefficient_mu 0.613 _cell_measurement_temperature 293 _exptl_crystal_description 'prismen' _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_size_rad ? _exptl_crystal_colour 'farblos' _chemical_compound_source 'Kristallisation (CH~3~OH)' _diffrn_measurement_device 'Syntex P2~1~' _diffrn_measurement_method '\q/2\q' _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 2282 _reflns_number_total 2032 _reflns_number_observed 1899 _reflns_observed_criterion I>=1.96\s(I) _diffrn_reflns_av_R_equivalents 0.0457 _diffrn_reflns_theta_max 57.5 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 17 _diffrn_standards_number 2 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% <2 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.044 _refine_ls_wR_factor_obs 0.050 _refine_ls_goodness_of_fit_obs 5.2148 _refine_ls_number_reflns 1899 _refine_ls_number_parameters 347 _refine_ls_hydrogen_treatment 'noref ausser O(1)-H' _refine_ls_weighting_scheme '1/\s^2^(F)' _refine_ls_shift/esd_max 0.02 _refine_diff_density_max 0.18 _refine_diff_density_min -0.19 _refine_ls_extinction_method "F~c~' = F~c~(1 - 0.0001xF~c~/sin\q)" _refine_ls_extinction_coef 'x = 0.673(1)' _atom_type_scat_source 'SHELX76 (Sheldrick, 1976)' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C(1) .5692(6) .3784(5) .1674(3) .040(3) C(2) .8098(7) .4817(5) .2201(3) .044(3) C(3) .7737(6) .4871(5) .1211(3) .043(3) C(4) .8784(6) .3984(5) .0794(3) .043(3) C(5) .8397(6) .2880(5) .1232(3) .036(3) C(6) .9158(6) .1841(5) .0880(3) .043(3) C(7) .9273(6) .0951(5) .1567(3) .045(3) C(8) .7471(6) .0714(5) .1906(3) .036(3) C(9) .6452(6) .1791(4) .2068(3) .034(2) C(10) .6392(6) .2691(5) .1361(3) .035(3) C(11) .4657(6) .1509(5) .2347(3) .038(3) C(12) .4629(6) .0531(5) .2901(3) .044(3) C(13) .6033(6) -.0126(5) .3118(3) .040(3) C(14) .7841(6) .0085(5) .2800(3) .040(3) C(15) .8898(7) -.0999(5) .2693(3) .048(3) C(16) .8735(8) -.1868(5) .3387(4) .059(4) C(17) .6776(7) -.2106(5) .3513(3) .050(3) C(18) .5831(7) -.1059(5) .3746(3) .048(3) C(19) .6475(8) -.0662(6) .4683(3) .061(4) C(20) .6295(11) -.1548(6) .5357(4) .073(5) C(21) .7327(9) -.2571(7) .5127(4) .080(5) C(22) .6713(8) -.3002(5) .4223(4) .066(4) C(23) 1.0819(6) .4247(5) .0972(3) .051(3) C(24) .8191(7) .3994(5) -.0182(3) .056(3) C(25) .5078(6) .2400(5) .0537(3) .046(3) C(26) .6287(7) -.0003(5) .1226(3) .047(3) C(27) .9005(7) .0787(5) .3499(3) .048(3) C(28) .5757(8) -.2599(5) .2696(4) .054(4) C(29) .4327(11) -.1816(7) .5416(4) .091(5) C(30) .7183(12) -.1110(8) .6229(4) .098(6) C(31) .2898(9) -.3254(7) .2037(4) .087(5) O(1) .8031(5) .5906(4) .0888(2) .053(2) O(2) .5840(4) .4628 .1077(2) .043(2) O(3) .9256(5) .5255(4) .2679(2) .059(2) O(4) .6822(4) .4158(4) .2459(2) .043(2) O(5) .3288(4) .2047(4) .2157(2) .051(2) O(6) .6388(6) -.2879(4) .2074(3) .075(3) O(7) .4013(5) -.2710(5) .2748(2) .075(3) H(01) .755(8) .630(5) .122(4) .07(2) H(11) .431 .364 .177 .04 H(51) .917 .302 .185 .03 H(61) .828 .157 .031 .04 H(62) 1.049 .200 .072 .04 H(71) .972 .020 .130 .04 H(72) 1.025 .121 .210 .04 H(91) .725 .221 .259 .03 H(121) .339 .034 .315 .04 H(151) 1.031 -.080 .271 .05 H(152) .839 -.135 .208 .05 H(161) .945 -.158 .399 .06 H(162) .934 -.262 .320 .06 H(181) .442 -.127 .370 .04 H(191) .567 .004 .481 .06 H(192) .787 -.042 .473 .06 H(211) .714 -.321 .558 .08 H(212) .874 -.237 .518 .08 H(221) .758 -.367 .410 .06 H(222) .534 -.329 .419 .06 H(231) 1.125 .424 .165 .05 H(232) 1.106 .505 .071 .05 H(233) 1.156 .363 .067 .05 H(241) .892 .337 -.048 .05 H(242) .847 .479 -.044 .05 H(243) .676 .383 -.031 .05 H(251) .548 .163 .028 .04 H(252) .511 .304 .007 .04 H(253) .372 .232 .069 .04 H(261) .502 -.018 .145 .04 H(262) .698 -.076 .113 .04 H(263) .604 .044 .062 .04 H(271) 1.030 .095 .330 .105 H(272) .920 .034 .410 .05 H(273) .832 .155 .359 .05 H(291) .369 -.213 .480 .09 H(292) .364 -.108 .558 .09 H(293) .426 -.243 .590 .09 H(301) .708 -.172 .672 .09 H(302) .651 -.037 .638 .09 H(303) .859 -.094 .620 .09 H(311) .152 -.329 .217 .09 H(312) .339 -.408 .197 .09 H(313) .296 -.280 .145 .09 _cod_database_code 2003505