Three 1,3,4-trisubstituted β-lactam antibiotics
Chiaroni, Angèle; Riche, Claude; Anaya, Josefa; Gateau-Olesker, Alice; Géro, Stephan D.; Hernando, José I.M.; Acta Crystallographica Section C 50 (1994) 1474–1480; doi:10.1107/S0108270194001587

data_2010071
_publ_section_title
;
 Three 1,3,4-trisubstituted \b-lactam antibiotics
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1474
_journal_page_last               1480
_journal_paper_doi               10.1107/S0108270194001587
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C31 H45 N1 O5 S2'
_chemical_formula_sum            'C31 H45 N O5 S2'
_chemical_formula_weight         575.83
_chemical_name_systematic
;3-butyl-1-{[2,2,2',2'-tetramethyl-4,4'-bi(1,3-
dioxolanyl)-5-yl]-1,3-dithian-2-ylmethyl}-4-[1-methyl-(Z)-styryl]azetidin-2-one
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source
International_Tables_for_X-ray_Crystalography_(1974_Vol_IV_Table_2.2B)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.770(7)
_cell_length_b                   14.355(10)
_cell_length_c                   20.690(15)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.1
_cell_measurement_theta_min      3.8
_cell_volume                     3199(4)
_computing_data_collection       'Philips  PW1100/20 software'
_computing_data_reduction        'PHIL (Riche, 1981)'
_computing_molecular_graphics    'R3M  (Riche,1983);  ORTEP (Johnson, 1963)'
_computing_publication_material  'ACTACIF (Riche, 1992)'
_computing_structure_refinement  'SHELX76   (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86  (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW100 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            6044
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.19
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.20
_exptl_crystal_description       prism
_exptl_crystal_F_000             1240.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.62
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4400
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.000362F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          4412
_reflns_number_total             5651
_reflns_observed_criterion       refl_observed_if_I_>_3.0_sigma(I)
_cod_data_source_file            pa1106.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.000362F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F) + 0.000362F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3199.(4)
_cod_original_formula_sum        'C31 H45 N1 O5 S2'
_cod_database_code               2010071