3-(4-Nitrobenzyloximino)hexahydroazepin-2-one
Tranqui, D.; Elfrom, H.; Pera, H.; Leclerc, G.; Acta Crystallographica Section C 52 (1996) 2880–2882; doi:10.1107/S0108270196007688

data_2005682
_publ_section_title
;
 3-(4-Nitrobenzyloximino)hexahydroazepin-2-one
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2880
_journal_page_last               2882
_journal_paper_doi               10.1107/S0108270196007688
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C13 H15 N3 O4'
_chemical_formula_sum            'C13 H15 N3 O4'
_chemical_formula_weight         277.28
_chemical_name_systematic
;
 (4-nitrobenzyl) oximinoether] hexahydroazepine 2,3-dione.
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.33(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.141(5)
_cell_length_b                   9.610(3)
_cell_length_c                   13.980(4)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      10
_cell_volume                     2711.3(18)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_av_sigmaI/netI    0.1047
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4443
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         5.10
_diffrn_standards_decay_%        12
_diffrn_standards_interval_count 40
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         .130
_refine_diff_density_min         -.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.438
_refine_ls_goodness_of_fit_obs   0.550
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.438
_refine_ls_restrained_S_obs      0.550
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_obs          0.0406
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1706P)^2^+1.9204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1077
_refine_ls_wR_factor_obs         0.1008
_reflns_number_observed          603
_reflns_number_total             962
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1016.cif
_cod_data_source_block           n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1706P)^2^+1.9204P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1706P)^2^+1.9204P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2711.3(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2005682