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_2012866
_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          432
_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           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.3240(10)
_cell_length_b                   9.8550(10)
_cell_length_c                   35.0120(10)
_cell_measurement_reflns_used    3849
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.13
_cell_volume                     3907.3(5)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Nonius KappaCCD area-detector'
_diffrn_measurement_device_type  '95mm CCD camera on \k goniostat'
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.500
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            4045
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_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       needle
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       '1.2770 \\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   2.102
_refine_ls_goodness_of_fit_ref   1.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2540
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_gt           0.042
_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^) + 0.0001Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.045
_refine_ls_wR_factor_ref         0.042
_reflns_number_gt                2341
_reflns_number_total             3548
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1656.cif
_cod_data_source_block           IA
_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 
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_cod_database_code               2012866
_cod_database_fobs_code          2012866