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_2005008
_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         'C13 H19 N O3'
_chemical_formula_sum            'C13 H19 N O3'
_chemical_formula_weight         237.28
_chemical_melting_point          .61E-60
_chemical_name_systematic
;(5R^*^,6S^*^,10R^*^)-3oxo-6-vinyl-oactahydro-pyrrolo[1,2-a]azepine-5-
carboxylic acid methyl ester
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 118.305(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5793(5)
_cell_length_b                   13.5240(8)
_cell_length_c                   10.4365(6)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      47.0
_cell_measurement_theta_min      36.5
_cell_volume                     1314.66(14)
_computing_cell_refinement       'LATCON (local program)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'xtal ADDREF (Davenport & Hall, 1990)'
_computing_molecular_graphics    'xtal ORTEP (Davenport, Dreissig & Hall, 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           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2634
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         69.81
_diffrn_reflns_theta_min         4.9
_diffrn_standards_decay_%        5.4
_diffrn_standards_interval_time  83
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.65
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'block shaped crystal'
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         .217
_refine_diff_density_min         -.171
_refine_ls_extinction_coef       6.7E-6(3)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   .643
_refine_ls_goodness_of_fit_obs   .643
_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
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1933
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          .047
_refine_ls_R_factor_obs          .047
_refine_ls_shift/esd_max         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w^-1^ = [0.75 + 0.01\s(F)^2^ + 0.0001/\s(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .042
_refine_ls_wR_factor_obs         .042
_reflns_number_observed          1937
_reflns_number_total             2596
_reflns_observed_criterion       refl_observed_if_Inet_>_2.5__sigma(Inet)
_cod_data_source_file            jz1068.cif
_cod_data_source_block           3
_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^ = [0.75 + 0.01\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^ = [0.75 + 0.01\s(F)^2^ + 0.0001/\s(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1314.70(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005008