Crystallographic and Molecular Mechanics Study of Imidooxy Anticonvulsants
Ciechanowicz-Rutkowska, M.; Lieberman, H. F.; Hursthouse, M. B.; Scott, K. R.; Acta Crystallographica Section B 53 (1997) 945–952; doi:10.1107/S0108768197008033

data_2101949
_publ_section_title
;
 Crystallographic and Molecular Mechanics Study of Imidooxy
 Anticonvulsants
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              945
_journal_page_last               952
_journal_paper_doi               10.1107/S0108768197008033
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C15 H16 Br N O3'
_chemical_formula_weight         338.20
_chemical_name_systematic
;
 N-(4'-bromobenzyloxy)-2-azaspiro[4.4]nonane-1,3-dione
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.544(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.101(2)
_cell_length_b                   12.274(2)
_cell_length_c                   27.270(2)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     3026.4(9)
_computing_cell_refinement
'FAST, MADNES (Pflugrath & Messerschmitt, 1991)'
_computing_data_collection
'FAST, MADNES (Pflugrath & Messerschmitt, 1991)'
_computing_data_reduction
'FAST, MADNES (Pflugrath & Messerschmitt, 1991)'
_computing_molecular_graphics    'SNOOPI (Davies, 1980)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'FAST diffractometer'
_diffrn_measurement_method       'MADNES (Pflugrath & Messerschmitt, 1991)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_sigmaI/netI    0.4235
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            13223
_diffrn_reflns_theta_max         29.80
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    2.723
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       plates
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.514
_refine_ls_goodness_of_fit_obs   0.803
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         7161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.516
_refine_ls_restrained_S_obs      0.803
_refine_ls_R_factor_all          0.3109
_refine_ls_R_factor_obs          0.0589
_refine_ls_shift/esd_max         -0.022
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^], where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2241
_refine_ls_wR_factor_obs         0.1341
_reflns_number_observed          1286
_reflns_number_total             7162
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka0034.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0000P)^2^], 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^)+(0.0000P)^2^], 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        3026.4(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2101949