Structure of a 4-phenyl-1,4-dihydropyridine derivative containing a nitrooxyalkyl ester at the 3-position
Ogawa, T.; Matsumoto, K.; Hatayama, K.; Kitamura, K.; Acta Crystallographica Section C 49 (1993) 1700–1702; doi:10.1107/S0108270193002690

data_2001417
_publ_section_title
;
 Structure of a 4-phenyl-1,4-dihydropyridine derivative containing a
 nitrooxyalkyl ester at the 3-position
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1700
_journal_page_last               1702
_journal_paper_doi               10.1107/S0108270193002690
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C21 H25 N3 O10'
_chemical_formula_sum            'C21 H25 N3 O10'
_chemical_formula_weight         479.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.216(2)
_cell_length_b                   7.980(2)
_cell_length_c                   10.970(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    288
_cell_measurement_theta_max      30
_cell_measurement_theta_min      27.5
_cell_volume                     1130.0(4)
_diffrn_measurement_device       'Mac-Science MXC18'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2215
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.87
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   4.70
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     390
_refine_ls_number_reflns         2015
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.37
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+(0.010F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          2015
_reflns_number_total             2032
_cod_data_source_file            oh1015.cif
_cod_data_source_block           oh1015_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+(0.010F~o~)^2^]'
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~o~)+(0.010F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1130.0(3)
_cod_database_code               2001417