#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003292.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_2003292 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 465 _journal_page_last 468 _publ_section_title ; A Baccatin III Derivative. ; _chemical_formula_moiety 'C26 H44 O8 Si' _chemical_formula_sum 'C26 H44 O8 Si' _chemical_formula_weight 512.72 _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,1/2+y,-z _cell_length_a 8.323(4) _cell_length_b 10.569(5) _cell_length_c 17.022(10) _cell_angle_alpha 90.00 _cell_angle_beta 100.15(2) _cell_angle_gamma 90.00 _cell_volume 1473.9(13) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.16 _exptl_crystal_density_meas ? _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 13.4 _cell_measurement_theta_max 22.2 _exptl_absorpt_coefficient_mu 1.03 _cell_measurement_temperature 293 _exptl_crystal_description prism _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.13 _exptl_crystal_colour colourless _chemical_compound_source ; chemical synthesis ; _diffrn_measurement_device 'Nonius CAD4 diffractometer' _diffrn_measurement_method \q/2\q _exptl_absorpt_correction_type none _diffrn_reflns_number 2766 _reflns_number_total 2674 _reflns_number_observed 1630 _reflns_observed_criterion refl_observed_if_I_>_2.5_sigma(I) _diffrn_reflns_av_R_equivalents 0.079 _diffrn_reflns_theta_max 65.68 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number 3 _diffrn_standards_interval_time 166 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.105 _refine_ls_wR_factor_obs 0.145 _refine_ls_goodness_of_fit_obs 1.25 _refine_ls_number_reflns 1615 _refine_ls_number_parameters 285 _refine_ls_hydrogen_treatment noref _refine_ls_weighting_scheme 'calc w=1/[\s^2^(F) + 0.163230 F^2^]' _refine_ls_shift/esd_max 0.04 _refine_diff_density_max 0.53 _refine_diff_density_min -0.56 _refine_ls_extinction_method none _atom_type_scat_source ;International Tables for X-ray Crystallography (1974, Vol IV, Table 2.2B) ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 0.7446(12) -0.0157(13) 0.9630(7) 0.044(11) C2 0.6801(12) -0.0723(14) 0.8826(6) 0.041(11) C3 0.6388(11) 0.0138(12) 0.8073(6) 0.037(10) C4 0.4554(13) -0.0163(14) 0.7747(7) 0.047(11) C5 0.3929(13) 0.0032(14) 0.6865(9) 0.054(13) C6 0.5218(13) -0.0052(17) 0.6354(8) 0.056(14) C7 0.6778(13) 0.0625(15) 0.6691(7) 0.053(12) C8 0.7618(13) -0.0040(13) 0.7481(7) 0.045(11) C9 0.9228(11) 0.0660(11) 0.7784(6) 0.036(9) C10 0.9349(11) 0.1860(12) 0.8330(6) 0.036(9) C11 0.8630(11) 0.1721(12) 0.9086(6) 0.035(9) C12 0.7356(12) 0.2423(12) 0.9166(7) 0.040(10) C13 0.6175(14) 0.2139(17) 0.9723(8) 0.060(14) C14 0.6232(14) 0.0724(16) 0.9955(8) 0.058(13) C15 0.9073(11) 0.0581(12) 0.9659(6) 0.036(9) C16 1.0429(13) -0.0259(12) 0.9452(8) 0.051(12) C17 0.9750(15) 0.1107(14) 1.0475(7) 0.054(13) C18 0.6803(17) 0.3622(15) 0.8631(10) 0.068(15) C19 0.8045(14) -0.1407(14) 0.7299(8) 0.055(13) C20 0.4331(14) -0.1443(14) 0.8085(6) 0.046(11) O1 0.7820(9) -0.1210(10) 1.0167(5) 0.056(9) O2 0.5346(11) -0.1429(11) 0.8863(5) 0.065(10) O4 0.3753(9) 0.0781(12) 0.8168(6) 0.064(10) O5 0.2616(10) -0.0798(12) 0.6550(5) 0.064(10) O7 0.7870(9) 0.0609(9) 0.6145(5) 0.062(9) O9 1.0440(8) 0.0325(10) 0.7546(5) 0.052(8) O10 1.0986(9) 0.2254(9) 0.8459(5) 0.053(9) O13 0.4630(10) 0.2522(12) 0.9393(6) 0.069(11) Si 0.8044(6) 0.1623 0.5424(3) 0.099(6) C21 1.0141(12) 0.1475(15) 0.5218(8) 0.083(5) C22 1.0581(17) 0.2205(20) 0.4567(10) 0.097(6) C23 0.7612(23) 0.3239(9) 0.5752(12) 0.216(18) C24 0.8852(36) 0.3834(23) 0.6339(21) 0.200(16) C25 0.6503(19) 0.1201(18) 0.4530(8) 0.229(20) C26 0.6611(38) -0.0049(26) 0.4196(18) 0.201(16) H2 0.77739 -0.12217 0.87362 0.045 H3 0.65217 0.10649 0.81837 0.041 H5 0.35159 0.09221 0.68416 0.059 H6a 0.47727 0.03228 0.58205 0.062 H6b 0.54755 -0.09652 0.62850 0.062 H7 0.65012 0.15207 0.68002 0.059 H10 0.86285 0.25370 0.80483 0.039 H13 0.65141 0.26309 1.02266 0.066 H14a 0.64965 0.06816 1.05502 0.064 H14b 0.51143 0.03728 0.97693 0.064 H16a 1.14494 0.02513 0.94769 0.056 H16b 1.06363 -0.09729 0.98417 0.056 H16c 1.00934 -0.06055 0.89007 0.056 H17a 1.07902 0.15690 1.04549 0.059 H17b 0.89404 0.17031 1.06424 0.059 H17c 0.99671 0.03975 1.08677 0.059 H18a 0.58158 0.40058 0.87952 0.074 H18b 0.77075 0.42570 0.86998 0.074 H18c 0.65366 0.33613 0.80576 0.074 H19a 0.88337 -0.14077 0.69185 0.060 H19b 0.85514 -0.18393 0.78051 0.060 H19c 0.70301 -0.18673 0.70546 0.060 H20a 0.46903 -0.21201 0.77440 0.051 H20b 0.31626 -0.15860 0.81287 0.051 H21a 1.03204 0.05630 0.51036 0.091 H21b 1.09034 0.17281 0.57153 0.091 H22a 1.17442 0.20316 0.45257 0.107 H22b 0.98587 0.19602 0.40558 0.107 H22c 1.04426 0.31270 0.46684 0.107 H23a 0.65824 0.31498 0.59734 0.237 H23b 0.73997 0.37721 0.52590 0.237 H24a 0.84666 0.46895 0.64749 0.220 H24b 0.90642 0.33005 0.68321 0.220 H24c 0.98815 0.39228 0.61177 0.220 H25a 0.53571 0.13620 0.46069 0.252 H25b 0.68227 0.18478 0.41575 0.252 H26a 0.77568 -0.02103 0.41193 0.221 H26b 0.62912 -0.06961 0.45687 0.221 H26c 0.58594 -0.01053 0.36700 0.221 HO1 0.68014 -0.17073 1.01747 0.061 HO4 0.25430 0.06639 0.80427 0.070 HO5 0.16747 -0.06608 0.68327 0.070 HO10 1.13923 0.23740 0.90433 0.059 HO13 0.42572 0.20692 0.88772 0.076 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 0.0307(47) 0.0064(45) 0.0208(47) 0.0382(61) 0.0230(58) 0.0609(70) C2 0.0319(50) -0.0101(50) 0.0050(42) 0.0546(73) 0.0052(52) 0.0350(60) C3 0.0314(46) -0.0030(40) 0.0256(45) 0.0310(54) -0.0026(46) 0.0491(62) C4 0.0395(53) -0.0064(53) 0.0228(50) 0.0503(69) -0.0166(60) 0.0502(71) C5 0.0322(52) -0.0125(49) 0.0251(53) 0.0450(70) -0.0170(66) 0.0823(89) C6 0.0315(54) 0.0062(60) 0.0051(51) 0.0724(95) 0.0082(74) 0.0621(78) C7 0.0454(57) -0.0029(59) 0.0374(55) 0.0565(76) -0.0071(66) 0.0573(71) C8 0.0448(56) 0.0086(48) 0.0224(54) 0.0318(61) 0.0137(55) 0.0572(70) C9 0.0321(43) 0.0071(43) 0.0273(43) 0.0226(47) 0.0146(50) 0.0519(61) C10 0.0280(42) 0.0124(42) 0.0188(40) 0.0327(55) 0.0064(50) 0.0453(59) C11 0.0284(44) 0.0003(42) 0.0172(42) 0.0295(52) 0.0002(49) 0.0458(59) C12 0.0384(52) 0.0025(46) 0.0179(48) 0.0354(61) -0.0092(51) 0.0459(64) C13 0.0471(62) -0.0114(67) 0.0203(53) 0.0879(99) -0.0369(73) 0.0446(68) C14 0.0469(59) -0.0003(64) 0.0317(57) 0.0601(82) -0.0022(73) 0.0655(80) C15 0.0272(43) 0.0026(44) -0.0009(40) 0.0380(59) 0.0054(53) 0.0392(57) C16 0.0433(56) -0.0100(48) 0.0336(56) 0.0284(54) -0.0044(63) 0.0785(85) C17 0.0551(65) 0.0026(60) 0.0173(56) 0.0626(85) 0.0086(61) 0.0416(66) C18 0.0712(85) 0.0131(65) 0.0218(77) 0.0426(74) 0.0171(74) 0.0855(97) C19 0.0452(59) -0.0013(55) 0.0244(59) 0.0461(71) -0.0091(70) 0.0713(81) C20 0.0497(60) -0.0230(57) 0.0105(50) 0.0531(73) -0.0080(55) 0.0341(57) O1 0.0421(38) -0.0032(39) 0.0139(37) 0.0569(56) 0.0184(47) 0.0659(50) O2 0.0565(47) -0.0288(47) 0.0160(43) 0.0684(64) 0.0137(52) 0.0677(57) O4 0.0384(38) 0.0074(41) 0.0318(40) 0.0706(61) -0.0289(54) 0.0812(63) O5 0.0553(47) -0.0104(48) 0.0242(40) 0.0724(65) -0.0040(49) 0.0612(55) O7 0.0547(44) 0.0051(45) 0.0430(40) 0.0656(59) 0.0225(52) 0.0654(54) O9 0.0282(33) -0.0007(35) 0.0177(33) 0.0591(54) -0.0162(43) 0.0658(51) O10 0.0477(42) -0.0129(35) 0.0324(39) 0.0350(44) -0.0022(41) 0.0750(58) O13 0.0460(45) 0.0164(43) 0.0310(43) 0.0742(70) -0.0288(57) 0.0857(66) Si 0.0807(27) 0.0193(28) 0.0628(26) 0.1040(40) 0.0484(35) 0.1088(36) _cod_database_code 2003292