Crystal structure of tebipenem pivoxil
Tang, Chao; Cai, Li; Liu, Shuai; Zheng, Zhiwei; Li, Gen; Chen, Jianli; Sui, Qiang; Acta Crystallographica Section E 74 (2018) 1215–1217; doi:10.1107/S2056989018010770

data_2242589
_publ_section_title
;
 Crystal structure of tebipenem pivoxil
;
_journal_coeditor_code           EX2010
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1215
_journal_page_last               1217
_journal_paper_doi               10.1107/S2056989018010770
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C22 H31 N3 O6 S2'
_chemical_formula_moiety         'C22 H31 N3 O6 S2'
_chemical_formula_sum            'C22 H31 N3 O6 S2'
_chemical_formula_weight         497.62
_chemical_name_common            Tebipenem
_chemical_name_systematic
;(2,2-Dimethylpropanoyloxy)methyl
(4<i>R</i>,5<i>S</i>,6<i>S</i>)-3-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-\
3-yl]sulfanyl}-6-[(1<i>R</i>)-1-hydroxyethyl]-4-methyl-7-oxo-1-\
azabicyclo[3.2.0]hept-2-ene-2-carboxylate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                108.300(7)
_cell_angle_beta                 92.553(7)
_cell_angle_gamma                101.499(8)
_cell_formula_units_Z            1
_cell_length_a                   7.7292(10)
_cell_length_b                   7.9892(9)
_cell_length_c                   11.2035(13)
_cell_measurement_reflns_used    2598
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      65.58
_cell_measurement_theta_min      4.18
_cell_volume                     639.36(14)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS2018/3</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.863
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3454
_diffrn_reflns_theta_full        65.940
_diffrn_reflns_theta_max         65.940
_diffrn_reflns_theta_min         4.184
_exptl_absorpt_coefficient_mu    2.234
_exptl_absorpt_correction_T_max  0.8075
_exptl_absorpt_correction_T_min  0.7026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       block
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.213
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 531 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.140(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2483
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+0.0878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                2389
_reflns_number_total             2483
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2010sup1.cif
_cod_data_source_block           I
_cod_database_code               2242589
_cod_database_fobs_code          2242589
_shelx_estimated_absorpt_t_min   0.703
_shelx_estimated_absorpt_t_max   0.807
_shelx_hkl_checksum              51564
_shelx_res_checksum              26395