Structure of a novel carbapenem antibiotic, meropenem
Yanagi, K.; Takeuchi, Y.; Sunagawa, M.; Acta Crystallographica Section C 48 (1992) 1737–1739; doi:10.1107/S0108270192004608

data_2000651
_publ_contact_author
;  Dr. Kazunori Yanagi
  Tsukuba Research Laboratory,
  Sumitomo Chemical Co., Ltd.,
  6 Kitahara, Tsukuba
  Ibaraki 300-32
  Japan
;
_publ_section_title
;
 Structure of a novel carbapenem antibiotic, meropenem
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1737
_journal_page_last               1739
_journal_paper_doi               10.1107/S0108270192004608
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C17 H25 N3 O5 S,3H2 O'
_chemical_formula_sum            'C17 H31 N3 O8 S'
_chemical_formula_weight         437.52
_chemical_name_common            meropenem
_chemical_name_systematic
; (1R,5S,6S)-2-[(3S,5S)-5-Dimethylaminocarbonylpyrrolidin-3-ylthio]-
6-[(R)-1-hydroxyethyl]-1-methylcarbapen-2-em-3-carboxylate trihydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2790(10)
_cell_length_b                   14.0350(10)
_cell_length_c                   9.1230(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      29
_cell_measurement_theta_min      21
_cell_volume                     1055.1(2)
_computing_cell_refinement       'Enraf-Nonius CAD4 software'
_computing_data_collection       'Enraf-Nonius CAD4 software'
_computing_data_reduction        'BEGIN (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'ESD, PTABLE and BTABLE (Enraf-Nonius, 1985)'
_computing_structure_refinement  'LSFM (Enraf-Nonius, 1985)'
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Xray_tube
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2086
_diffrn_reflns_theta_max         69.88
_diffrn_reflns_theta_min         5.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.75
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.17
_refine_ls_goodness_of_fit_obs   1.820
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     386
_refine_ls_number_reflns         1994
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.044
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4I/[\s^2^(I) + 0.0025I^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          1994
_reflns_number_total             2086
_reflns_observed_criterion       refl_observed_if_I>3.0\s(I)
_cod_data_source_file            as1005.cif
_cod_data_source_block           mero
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4I/[\s^2^(I) + 0.0025I^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 4I/[\s^2^(I) +
0.0025I^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1055.1
_cod_original_sg_symbol_Hall     '-P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2000651