A flavone 1,4-dihydropyridine calcium antagonist
Özbey, Süheyla; Kendi, Engin; Kılcıgil Ayhan, Gülgün; Ertan, Rahmiye; Acta Crystallographica Section C 55 (1999) 678–680; doi:10.1107/S0108270198014930

data_2008358
_publ_section_title
;
 A flavone 1,4-dihydropyridine calcium antagonist
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              678
_journal_page_last               680
_journal_paper_doi               10.1107/S0108270198014930
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C28 H27 N O6'
_chemical_formula_sum            'C28 H27 N O6'
_chemical_formula_weight         473.52
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                69.600(5)
_cell_angle_beta                 73.969(6)
_cell_angle_gamma                65.035(5)
_cell_formula_units_Z            2
_cell_length_a                   9.9152(6)
_cell_length_b                   11.0521(7)
_cell_length_c                   13.7630(10)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.17
_cell_measurement_theta_min      10.01
_cell_volume                     1266.67(16)
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'MolEN version of ORTEPII (Johnson, 1976)'
_computing_publication_material  'MolEN and Parst (Nardelli, 1995)'
_computing_structure_refinement  'LSFM in MolEN'
_computing_structure_solution    'SIR in MolEN'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5347
_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   'empirical via \y scans (Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.05
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3219
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;weight:
w = 0 if F^2^ < 2 \\times \sF^2^, otherwise
w = 1/[\sF^2^ + (0.02 \\times F)^2^ + 0.5]
;
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          3219
_reflns_number_total             5125
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            fr1166.cif
_cod_data_source_block           gulgpes
_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        1266.7(2)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               2008358