#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003717.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_2003717 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1306 _journal_page_last 1310 _publ_section_title ; Two Methyl-Substituted Carbapenem Antibiotic Precursors ; _chemical_formula_moiety 'C27 H39 N O8 S' _chemical_formula_sum 'C27 H39 N O8 S' _chemical_formula_weight 537.67 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z _symmetry_space_group_name_H-M 'P 21 21 21' _cell_length_a 7.244(5) _cell_length_b 14.863(8) _cell_length_c 27.308(12) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2940.2(28) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.21 _exptl_crystal_density_meas ? _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _cell_measurement_reflns_used 16 _cell_measurement_theta_min 4.0 _cell_measurement_theta_max 25.0 _exptl_absorpt_coefficient_mu 1.32 _cell_measurement_temperature 293 _exptl_crystal_description prism _exptl_crystal_size_max 0.53 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_colour colourless _chemical_compound_source ; from chemical synthesis ; _diffrn_measurement_device 'Philips PW100 diffractometer' _diffrn_measurement_method \q/2\q _exptl_absorpt_correction_type none _diffrn_reflns_number 2979 _reflns_number_total 2979 _reflns_number_observed 1661 _reflns_observed_criterion refl_observed_if_I_>_2.5_sigma(I) _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_theta_max 68.01 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 8 _diffrn_standards_number 3 _diffrn_standards_interval_time 180 _diffrn_standards_decay_% 5 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.068 _refine_ls_wR_factor_obs 0.093 _refine_ls_goodness_of_fit_obs 1.10 _refine_ls_number_reflns 1656 _refine_ls_number_parameters 319 _refine_ls_hydrogen_treatment noref _refine_ls_weighting_scheme 'calc w=1/[\s^2^(F) + 0.005220 F^2^]' _refine_ls_shift/esd_max 0.06 _refine_diff_density_max 0.21 _refine_diff_density_min -0.35 _refine_ls_extinction_method none _atom_type_scat_source 'IntTabIV 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 0.6121(11) 0.9957(5) 0.2506(3) 0.051(7) C2 0.6899(11) 1.0242(4) 0.2005(3) 0.051(7) C3 0.5897(10) 0.9683(5) 0.1600(3) 0.050(7) N4 0.4465(8) 0.9206(4) 0.1882(2) 0.050(6) C5 0.4919(11) 0.9122(5) 0.2396(3) 0.048(7) C6 0.2807(10) 0.9203(5) 0.2499(3) 0.052(7) C7 0.2685(11) 0.9512(6) 0.1981(3) 0.058(8) O8 0.1573(8) 0.9879(5) 0.1718(2) 0.080(7) O9 0.2165(8) 0.9802(4) 0.2841(2) 0.059(6) C10 0.2040(13) 0.9422(6) 0.3319(4) 0.079(11) C11 0.7690(11) 0.9779(8) 0.2867(3) 0.073(10) C12 0.7030(11) 0.9614(8) 0.3383(3) 0.069(10) C13 0.6976(16) 0.8752(8) 0.3581(4) 0.090(13) C14 0.6379(20) 0.8595(12) 0.4053(7) 0.126(21) C15 0.5926(27) 0.9333(19) 0.4341(6) 0.155(29) C16 0.5917(21) 1.0177(13) 0.4160(5) 0.123(20) C17 0.6520(16) 1.0325(9) 0.3677(4) 0.092(13) S18 0.6647(5) 1.1421(2) 0.1927(1) 0.094(4) O19 0.7432(15) 1.1860(4) 0.2331(3) 0.126(12) O20 0.4768(17) 1.1617(5) 0.1810(4) 0.136(14) C21 0.8381(17) 1.1684(15) 0.1519(4) 0.095(7) C22 0.7708(31) 1.1500(15) 0.1010(3) 0.116(8) C23 0.8618(54) 1.2131(21) 0.0655(6) 0.177(14) C21' 0.7209(19) 1.1738(17) 0.1340(4) 0.115(9) C22' 0.9252(21) 1.1647(18) 0.1274(6) 0.118(9) C23' 0.9795(36) 1.2023(24) 0.0783(8) 0.186(15) C24 0.7194(12) 0.9034(4) 0.1354(3) 0.052(8) C25 0.6326(13) 0.8369(5) 0.0996(3) 0.066(9) C26 0.6407(15) 0.8617(8) 0.0478(4) 0.086(12) C27 0.5249(25) 0.8047(10) 0.0137(5) 0.125(20) O28 0.7996(8) 0.8476(3) 0.1713(2) 0.060(5) O29 0.7362(11) 0.7580(4) 0.1063(3) 0.104(9) O30 0.5631(11) 0.9482(5) 0.0414(2) 0.093(9) O31 0.3557(15) 0.8483(10) 0.0132(4) 0.150(17) C32 0.8276(17) 0.7600(6) 0.1518(4) 0.081(11) C33 0.7459(33) 0.6972(8) 0.1890(6) 0.173(30) C34 1.0288(21) 0.7428(11) 0.1435(5) 0.153(22) C35 0.3947(20) 0.9427(11) 0.0150(4) 0.106(17) C36 0.2369(23) 0.9833(14) 0.0422(5) 0.150(23) C37 0.4153(22) 0.9782(15) -0.0350(5) 0.166(26) H1 0.53590 1.04319 0.26683 0.056 H2 0.82520 1.01152 0.19807 0.056 H3 0.53923 1.00603 0.13285 0.055 H5 0.55998 0.86241 0.25628 0.052 H6 0.21064 0.86863 0.26420 0.057 H10a 0.15666 0.98857 0.35530 0.086 H10b 0.11752 0.88974 0.33135 0.086 H10c 0.32891 0.92158 0.34274 0.086 H11a 0.85295 1.03133 0.28681 0.080 H11b 0.83926 0.92389 0.27536 0.080 H13 0.73814 0.82312 0.33759 0.099 H14 0.62738 0.79691 0.41836 0.138 H15 0.55988 0.92356 0.46927 0.170 H16 0.54869 1.06911 0.43669 0.135 H17 0.65774 1.09523 0.35449 0.101 H21a 0.94948 1.13083 0.15886 0.105 H21b 0.87128 1.23345 0.15510 0.105 H22a 0.63400 1.15855 0.09972 0.127 H22b 0.80112 1.08650 0.09192 0.127 H23a 0.81614 1.20031 0.03168 0.195 H23b 0.83120 1.27655 0.07454 0.195 H23c 0.99858 1.20439 0.06672 0.195 H21'a 0.68320 1.23771 0.12847 0.127 H21'b 0.65526 1.13428 0.11002 0.127 H22'a 0.96058 1.09972 0.12912 0.130 H22'b 0.99056 1.19845 0.15388 0.130 H23'a 1.11594 1.19624 0.07386 0.204 H23'b 0.91433 1.16841 0.05184 0.204 H23'c 0.94435 1.26728 0.07665 0.204 H24 0.80575 0.94345 0.11691 0.057 H25 0.49744 0.83249 0.10668 0.073 H26 0.77455 0.85529 0.03959 0.094 H27a 0.51210 0.74201 0.02656 0.137 H27b 0.58021 0.80266 -0.01979 0.137 H33a 0.76077 0.63368 0.17757 0.190 H33b 0.81071 0.70509 0.22102 0.190 H33c 0.61167 0.71092 0.19316 0.190 H34a 1.04591 0.68096 0.12984 0.168 H34b 1.07874 0.78811 0.11994 0.168 H34c 1.09650 0.74778 0.17535 0.168 H36a 0.12185 0.97788 0.02212 0.164 H36b 0.21970 0.95100 0.07396 0.164 H36c 0.26302 1.04827 0.04867 0.164 H37a 0.29470 0.97351 -0.05267 0.182 H37b 0.45405 1.04274 -0.03348 0.182 H37c 0.51100 0.94262 -0.05291 0.182 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 0.0470(42) 0.0012(39) 0.0051(41) 0.0529(39) -0.0039(36) 0.0540(47) C2 0.0511(45) 0.0001(36) 0.0019(40) 0.0410(33) -0.0071(35) 0.0606(49) C3 0.0485(46) 0.0061(37) -0.0020(37) 0.0483(38) -0.0009(37) 0.0521(44) N4 0.0416(35) 0.0049(32) -0.0011(31) 0.0526(31) -0.0044(33) 0.0572(40) C5 0.0383(37) 0.0110(40) -0.0040(36) 0.0478(37) 0.0049(38) 0.0570(50) C6 0.0412(37) -0.0007(39) 0.0153(41) 0.0495(35) -0.0005(41) 0.0646(49) C7 0.0423(47) -0.0042(43) -0.0080(43) 0.0663(45) -0.0048(43) 0.0647(52) O8 0.0411(30) 0.0132(37) -0.0067(34) 0.1208(53) 0.0073(38) 0.0773(40) O9 0.0491(31) -0.0019(29) 0.0137(28) 0.0609(30) 0.0026(28) 0.0668(37) C10 0.0549(50) -0.0054(52) 0.0070(57) 0.0862(65) 0.0052(56) 0.0947(70) C11 0.0360(43) -0.0113(53) -0.0102(41) 0.1177(76) 0.0047(55) 0.0656(56) C12 0.0372(41) -0.0034(53) -0.0104(41) 0.1094(70) -0.0075(57) 0.0591(57) C13 0.0656(64) 0.0137(68) -0.0038(64) 0.1034(78) 0.0180(68) 0.1017(84) C14 0.0853(88) -0.0149(106) -0.0050(96) 0.1581(137) 0.0731(110) .1334(131) C15 0.1318(134) -0.0093(166) -0.0052(91) 0.2571(244) 0.0599(132) .0760(96) C16 0.1028(98) -0.0180(109) 0.0048(74) .1884(146) -0.0248(98) 0.0763(89) C17 0.0710(63) -0.0205(75) 0.0039(59) 0.1282(89) -0.0047(66) 0.0766(69) S18 0.1461(30) -0.0056(16) 0.0272(20) 0.0408(9) -0.0076(13) 0.0939(18) O19 0.1745(93) -0.0233(50) -0.0083(69) 0.0615(36) -0.0506(43) 0.1434(64) O20 0.1860(97) 0.0488(56) -0.0253(80) 0.0669(45) 0.0065(47) 0.1560(82) C24 0.0643(52) 0.0001(40) -0.0051(41) 0.0410(33) -0.0036(33) 0.0508(45) C25 0.0663(54) 0.0046(46) -0.0121(53) 0.0554(45) -0.0099(40) 0.0778(62) C26 0.0729(63) 0.0132(74) -0.0073(57) 0.1042(74) -0.0315(64) 0.0800(71) C27 0.1414(138) -0.0155(110) -0.0526(91) .1477(119) -0.0252(79) 0.0854(85) O28 0.0671(34) 0.0139(28) -0.0083(32) 0.0502(27) -0.0097(25) 0.0631(32) O29 0.1253(65) 0.0285(46) -0.0489(52) 0.0687(38) -0.0396(39) 0.1176(53) O30 0.0984(53) 0.0074(48) -0.0255(41) 0.1108(57) -0.0016(40) 0.0697(43) O31 0.1079(75) 0.0014(91) -0.0566(65) .2078(126) -0.0453(79) 0.1352(82) C32 0.0996(77) 0.0143(56) 0.0033(67) 0.0495(42) -0.0142(48) 0.0936(71) C33 0.2746(265) -0.0361(106) 0.0230(176) 0.0688(66) 0.0132(82) .1761(127) C34 0.1146(107) 0.0773(117) -0.0362(98) .1851(142) -0.1106(118) .1584(129) C35 0.0984(94) 0.0196(95) -0.0189(64) .1568(130) -0.0061(76) 0.0616(69) C36 0.1270(122) 0.0571(127) 0.0155(90) .2217(175) 0.0252(108) 0.0999(94) C37 0.1124(102) 0.0160(143) -0.0003(77) .3046(224) 0.0547(118) 0.0798(80)