Structure of oxatomide monohydrate: an anti-allergic drug
Raves, M. L.; Kanters, J. A.; Tollenaere, J. P.; Acta Crystallographica Section C 48 (1992) 1712–1713; doi:10.1107/S0108270192006437

data_2016889
_publ_contact_author
;
J. A. Kanters,
Department of Crystal and Structural Chemistry,
Bijvoet Center for Biomolecular Research,
Rijksuniversiteit Utrecht, Transitorium 3,
Padualaan 8, 3584 CH  Utrecht, The Netherlands
;
_publ_section_title
;
 Structure of oxatomide monohydrate: an anti-allergic drug
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1712
_journal_page_last               1713
_journal_paper_doi               10.1107/S0108270192006437
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C27 H30 N4 O, H2 O'
_chemical_formula_sum            'C27 H32 N4 O2'
_chemical_formula_weight         444.58
_chemical_name_systematic
;
1-[3-[4-(diphenylmethyl)-1-piperazinyl]propyl]-1,3-dihydro-2H-benzimidazol-
2-one
;
_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           'PLATON TABLE ACC option'
_cell_angle_alpha                90
_cell_angle_beta                 112.853(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.1173(16)
_cell_length_b                   8.9219(6)
_cell_length_c                   19.0721(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      17.66
_cell_measurement_theta_min      10.84
_cell_volume                     4879.3(6)
_computing_cell_refinement       'SET4 (de Boer and Duisenberg, 1984)'
_computing_data_collection       'Enraf-Nonius CAD4 '
_computing_data_reduction        'HELENA (Spek, 1990)'
_computing_publication_material  'PLATON92 (Spek, 1992)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100
_diffrn_measurement_device       ' Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4793
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.16
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         207
_exptl_absorpt_coefficient_mu    0.73
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.40
_refine_ls_extinction_coef       0.0005
_refine_ls_extinction_method     SHELX76
_refine_ls_goodness_of_fit_obs   0.94
_refine_ls_hydrogen_treatment
;
All hydrogen parameters were refined except those of the hydrogens on the
constrained phenyl ring
;
_refine_ls_matrix_type           full
_refine_ls_number_constraints    33
_refine_ls_number_parameters     373
_refine_ls_number_reflns         2905
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0581
_refine_ls_shift/esd_max         0.20
_refine_ls_shift/esd_mean        0.022
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~0~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0568
_reflns_number_observed          3005
_reflns_number_total             4353
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            ab1009.cif
_cod_data_source_block           Oxatomide
_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 'w = 1/\s^2^(F~0~)' 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~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c     '
_cod_database_code               2016889