data_2003718 _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 'C24 H35 N O7 S' _chemical_formula_sum 'C24 H35 N O7 S' _chemical_formula_weight 481.61 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,1/2+z -y,+x,1/4+z +y,-x,3/4+z _symmetry_space_group_name_H-M 'P 41' _cell_length_a 10.136(6) _cell_length_b 10.136(6) _cell_length_c 25.026(12) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2571.1(24) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.24 _exptl_crystal_density_meas ? _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 8.1 _cell_measurement_theta_max 16.3 _exptl_absorpt_coefficient_mu 1.43 _cell_measurement_temperature 293 _exptl_crystal_description prism _exptl_crystal_size_max 0.53 _exptl_crystal_size_mid 0.53 _exptl_crystal_size_min 0.26 _exptl_crystal_colour colourless _chemical_compound_source ; from chemical synthesis ; _diffrn_measurement_device 'Nonius CAD4 diffractometer' _diffrn_measurement_method \q/2\q _exptl_absorpt_correction_type none _diffrn_reflns_number 4718 _reflns_number_total 2231 _reflns_number_observed 1807 _reflns_observed_criterion refl_observed_if_I_>_3.0_sigma(I) _diffrn_reflns_av_R_equivalents 0.036 _diffrn_reflns_theta_max 64.74 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 29 _diffrn_standards_number 3 _diffrn_standards_interval_time 166 _diffrn_standards_decay_% 4 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.048 _refine_ls_wR_factor_obs 0.052 _refine_ls_goodness_of_fit_obs 0.61 _refine_ls_number_reflns 1801 _refine_ls_number_parameters 295 _refine_ls_hydrogen_treatment noref _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(F) + 0.000124F^2^]' _refine_ls_shift/esd_max 0.04 _refine_diff_density_max 0.23 _refine_diff_density_min -0.25 _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 1.1475(4) 0.4068(4) 0.2196(2) 0.051(4) C2 1.0471(5) 0.3559(4) 0.2616(2) 0.053(5) C3 0.9488(4) 0.4714(4) 0.2695(2) 0.050(4) N4 0.9682(4) 0.5516(4) 0.2209(2) 0.054(4) C5 1.0603(5) 0.4891(5) 0.1837(2) 0.055(5) C6 1.1031(6) 0.6261(6) 0.1650(2) 0.067(6) C7 1.0139(5) 0.6772(5) 0.2100(2) 0.056(5) O8 0.9909(4) 0.7828(3) 0.2289(2) 0.079(4) O9 1.2367(4) 0.6497(4) 0.1710(2) 0.089(5) C10 1.2728(10) 0.7743(7) 0.1506(5) 0.146(13) C11 1.2311(5) 0.3031(5) 0.1898(2) 0.064(5) C12 1.3178(6) 0.2209(6) 0.2227(2) 0.072(6) O13 1.4272(5) 0.2778(5) 0.2417(2) 0.111(6) C14 1.4942(9) 0.1815(11) 0.2694(4) 0.133(13) C15 1.4330(11) 0.0703(10) 0.2675(4) 0.123(12) C16 1.3179(7) 0.0932(6) 0.2370(4) 0.104(9) S17 0.9629(2) 0.2080(1) 0.2385 0.090(2) C18 0.8906(11) 0.1616(10) 0.3007(3) 0.107(4) C19 0.8286(11) 0.0380(9) 0.3035(5) 0.104(3) C18' 0.9795(21) 0.0752(13) 0.2835(6) 0.101(6) C19' 0.9104(19) 0.1154(20) 0.3290(8) 0.090(6) C20 0.9674(4) 0.5450(4) 0.3219(2) 0.046(4) C21 0.8722(4) 0.6597(4) 0.3331(2) 0.054(5) C22 0.7533(5) 0.6193(5) 0.3665(2) 0.065(6) C23 0.6607(6) 0.7300(6) 0.3782(3) 0.084(7) O24 1.0942(3) 0.6044(3) 0.3246(2) 0.052(3) O25 0.9505(3) 0.7484(3) 0.3635(2) 0.077(4) O26 0.6768(3) 0.5283(4) 0.3365(2) 0.077(4) O27 0.5712(5) 0.7244(5) 0.3355(3) 0.114(7) C28 1.0853(5) 0.7102(5) 0.3625(2) 0.061(5) C29 1.1684(6) 0.8226(5) 0.3427(3) 0.082(7) C30 1.1250(7) 0.6641(6) 0.4173(3) 0.085(7) C31 0.5580(6) 0.5931(6) 0.3197(3) 0.075(6) C32 0.5471(12) 0.5884(10) 0.2599(4) 0.152(14) C33 0.4448(6) 0.5200(8) 0.3456(3) 0.096(8) H1 1.22141 0.45612 0.23701 0.056 H2 1.09133 0.33016 0.29573 0.059 H3 0.85514 0.44169 0.27323 0.055 H5 1.04201 0.42614 0.15381 0.060 H6 1.09454 0.65830 0.12738 0.074 H10a 1.36978 0.78795 0.15562 0.160 H10b 1.25102 0.77874 0.11170 0.160 H10c 1.22340 0.84486 0.17013 0.160 H11a 1.28743 0.35079 0.16326 0.070 H11b 1.16917 0.24318 0.17029 0.070 H14 1.57955 0.19615 0.28861 0.147 H15 1.46118 -0.01483 0.28425 0.135 H16 1.24898 0.02636 0.22773 0.115 H18a 0.82325 0.22989 0.31000 0.118 H18b 0.96222 0.16258 0.32823 0.118 H19a 0.79248 0.02422 0.34028 0.115 H19b 0.75485 0.03445 0.27698 0.115 H19c 0.89402 -0.03297 0.29525 0.115 H18'a 1.07450 0.05905 0.29207 0.111 H18'b 0.94026 -0.00706 0.26819 0.111 H19'a 0.91506 0.04468 0.35679 0.099 H19'b 0.95046 0.19829 0.34337 0.099 H19'c 0.81601 0.13208 0.31945 0.099 H20 0.95149 0.47326 0.34850 0.051 H21 0.83548 0.69614 0.29906 0.059 H22 0.79007 0.58374 0.40072 0.071 H23a 0.70817 0.81647 0.37893 0.093 H23b 0.61480 0.71639 0.41315 0.093 H29a 1.16351 0.89747 0.36862 0.090 H29b 1.26206 0.79293 0.33912 0.090 H29c 1.13499 0.85236 0.30707 0.090 H30a 1.11819 0.73917 0.44313 0.093 H30b 1.06526 0.59109 0.42900 0.093 H30c 1.21809 0.63140 0.41641 0.093 H32a 0.46409 0.63364 0.24842 0.167 H32b 0.62472 0.63396 0.24358 0.167 H32c 0.54502 0.49437 0.24778 0.167 H33a 0.35949 0.56195 0.33488 0.105 H33b 0.44561 0.42585 0.33366 0.105 H33c 0.45436 0.52390 0.38530 0.105 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 0.0502(24) 0.0044(21) 0.0012(21) 0.0519(25) -0.0064(21) 0.0497(27) C2 0.0581(28) 0.0023(21) 0.0022(23) 0.0442(24) -0.0056(22) 0.0576(30) C3 0.0484(25) 0.0046(21) 0.0029(22) 0.0484(24) -0.0060(23) 0.0520(26) N4 0.0530(22) 0.0099(19) -0.0062(19) 0.0554(22) -0.0023(20) 0.0538(24) C5 0.0638(30) 0.0083(24) -0.0063(23) 0.0598(28) -0.0117(22) 0.0406(25) C6 0.0847(40) 0.0157(29) 0.0045(28) 0.0704(34) 0.0130(25) 0.0463(28) C7 0.0679(31) 0.0124(25) -0.0080(24) 0.0539(29) 0.0074(24) 0.0458(27) O8 0.1114(30) 0.0216(20) 0.0104(23) 0.0516(20) 0.0089(20) 0.0749(26) O9 0.0762(26) -0.0018(20) 0.0219(25) 0.0739(27) 0.0224(25) 0.1171(35) C10 0.1447(71) -0.0084(52) 0.0487(70) 0.0822(49) 0.0459(59) 0.2105(101) C11 0.0751(34) 0.0240(27) 0.0077(26) 0.0660(30) -0.0097(25) 0.0500(28) C12 0.0712(35) 0.0215(29) 0.0180(31) 0.0718(34) -0.0094(30) 0.0715(38) O13 0.1004(33) 0.0161(29) -0.0282(33) 0.1082(34) -0.0025(32) 0.1257(40) C14 0.1197(68) 0.0689(68) -0.0361(55) 0.1613(83) -0.0308(72) 0.1186(66) C15 0.1519(83) 0.0840(64) 0.0201(54) 0.1375(69) 0.0046(56) 0.0798(47) C16 0.1022(49) 0.0310(37) 0.0209(50) 0.0740(40) 0.0112(45) 0.1369(61) S17 0.0963(11) -0.0123(7) 0.0174(11) 0.0521(8) -0.0190(9) 0.1202(14) C20 0.0476(24) 0.0022(20) 0.0041(22) 0.0410(22) -0.0006(21) 0.0496(27) C21 0.0446(24) 0.0012(21) -0.0011(23) 0.0543(26) -0.0063(24) 0.0621(29) C22 0.0551(29) 0.0030(26) 0.0106(26) 0.0737(34) -0.0089(28) 0.0655(33) C23 0.0692(36) 0.0050(33) 0.0214(35) 0.0915(44) -0.0311(37) 0.0925(45) O24 0.0447(16) -0.0014(15) -0.0017(15) 0.0551(18) -0.0082(16) 0.0561(19) O25 0.0565(20) 0.0039(18) -0.0071(21) 0.0622(21) -0.0394(21) 0.1110(31) O26 0.0525(20) -0.0053(19) 0.0138(21) 0.0723(23) -0.0203(22) 0.1065(31) O27 0.0958(31) 0.0192(26) -0.0287(35) 0.0875(31) -0.0092(32) 0.1597(48) C28 0.0557(29) 0.0032(24) -0.0064(26) 0.0552(29) -0.0121(27) 0.0720(35) C29 0.0846(39) -0.0216(31) -0.0107(35) 0.0632(33) -0.0113(32) 0.0982(42) C30 0.1036(45) 0.0010(35) -0.0090(34) 0.0879(41) -0.0134(32) 0.0630(35) C31 0.0765(37) -0.0039(31) -0.0028(31) 0.0750(36) -0.0075(31) 0.0739(38) C32 0.1904(92) -0.0672(71) -0.0253(59) 0.1769(86) 0.0393(58) 0.0892(61) C33 0.0582(32) -0.0012(36) 0.0178(32) 0.1337(58) -0.0054(45) 0.0948(49)