One Bicyclic β-Lactam and Two Bicyclic γ-Lactam Compounds
De Ridder, D. J. A.; Goubitz, K.; Reiss, C. A.; Schenk, H.; Hiemstra, H.; Acta Crystallographica Section C 52 (1996) 1473–1479; doi:10.1107/S0108270195014788

data_2005006
_publ_section_title
;
 One Bicyclic \b-Lactam and Two Bicyclic \g-Lactam Compounds
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1473
_journal_page_last               1479
_journal_paper_doi               10.1107/S0108270195014788
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C10 H14 Cl N O3'
_chemical_formula_sum            'C10 H14 Cl N O3'
_chemical_formula_weight         231.68
_chemical_name_systematic
;
(2R^*^,4S^*^,6S^*^)-4-chloro-4-methyl-8-oxo-1-azabicyclo[4.2.0]octane
-2-carboxylic acid methyl ester
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'IntTabIV 2.2B and 2.3.1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90
_cell_angle_beta                 111.00(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.456(2)
_cell_length_b                   12.237(2)
_cell_length_c                   9.531(1)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.7
_cell_measurement_theta_min      17.9
_cell_volume                     1138.5(3)
_computing_cell_refinement       'LATCON (local program) '
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;xtal SORTRF (Hall, Spadaccini & Stewart, 1990), ADDREF (Davenport & Hall,
1990)
;
_computing_molecular_graphics    'xtal ORTEP (Davenport, Hall & Dreissig, 1990)'
_computing_publication_material
;xtal BONDLA (Dreissig, Doherty, Stewart & Hall, 1990), CIFIO (Hall,
1990)
;
_computing_structure_refinement  'xtal CRYLSQ (Olthof-Hazekamp, 1990)'
_computing_structure_solution    'xtal SIMPEL (Schenk & Hall, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_sigmaI/netI    0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2134
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         24.89
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  83
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.32
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'plate shaped crystal'
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         .347
_refine_diff_density_min         -.302
_refine_ls_extinction_coef       4.4E-5(3)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   .87
_refine_ls_goodness_of_fit_obs   .87
_refine_ls_hydrogen_treatment
;H atoms: restrained at 1.00 \%A from their carrier atom with
U~eq~=0.10 \%A^2^
;
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
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_refine_ls_number_reflns         1397
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          .049
_refine_ls_R_factor_obs          .049
_refine_ls_shift/esd_max         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w^-1^ = [1.5 + 0.02\s(F)^2^ + 0.0001/\s(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .049
_refine_ls_wR_factor_obs         .049
_reflns_number_observed          1398
_reflns_number_total             2100
_reflns_observed_criterion       refl_observed_if_I_>_2.5_sigma(I)
_cod_data_source_file            jz1068.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w^-1^ = [1.5 + 0.02\s(F)^2^ +
0.0001/\s(F)]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w^-1^ = [1.5 + 0.02\s(F)^2^ + 0.0001/\s(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005006