Polymorphic forms of cilostazol
Whittall, Linda B.; Whittle, Robert R.; Stowell, Grayson W.; Acta Crystallographica Section C 58 (2002) o525–o527; doi:10.1107/S0108270102012544

data_2012867
_publ_section_title
;
 Polymorphic forms of cilostazol
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o525
_journal_page_last               o527
_journal_paper_doi               10.1107/S0108270102012544
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C20 H27 N5 O2'
_chemical_formula_sum            'C20 H27 N5 O2'
_chemical_formula_weight         369.47
_chemical_melting_point          419
_chemical_name_common            Cilostazol
_chemical_name_systematic
;
6-[4-(1-Cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydroquinolin-2(1H)-one
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 94.0700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1480(10)
_cell_length_b                   10.7390(10)
_cell_length_c                   35.2790(10)
_cell_measurement_reflns_used    3878
_cell_measurement_temperature    294
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.36
_cell_volume                     1945.5(4)
_computing_cell_refinement       'KappaCCD Server Software'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIFGEN in OpenMolEN'
_computing_structure_refinement  'LSFM in OpenMolEN (Nonius, 1997)'
_computing_structure_solution    'SIR (Burla et al., 1989)'
_diffrn_ambient_temperature      294
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'Nonius KappaCCD area-detector'
_diffrn_measurement_device_type  '95mm CCD camera on \k-goniometer'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.500
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            4572
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.12
_refine_ls_extinction_coef       '3.7536 \\times 10^-06^'
_refine_ls_extinction_expression
;
eq. 22, p. 292 in
Larson, A. C. (1970). Crystallographic Computing, edited by F. R. Ahmed,
S. R. Hall & C. P. Huber, pp. 291-294. Copenhagen: Munksgaard.
;
_refine_ls_extinction_method     'isotropic (Zachariasen, 1963)'
_refine_ls_goodness_of_fit_all   4.189
_refine_ls_goodness_of_fit_ref   1.621
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2223
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.084
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.110
_refine_ls_wR_factor_ref         0.041
_reflns_number_gt                2223
_reflns_number_total             4343
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1656.cif
_cod_data_source_block           IC
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        1945.3(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012867
_cod_database_fobs_code          2012867