Antihypertensive 2-(1,3-Dioxolan-2-yl)-2-methyl-6-nitro-4-(2-oxo-1-pyrrolidinyl)-2<i>H</i>-1-benzopyran
Shin, W.; Chae, C. H.; Yoo, S. E.; Acta Crystallographica Section C 52 (1996) 2058–2060; doi:10.1107/S010827019600248X

data_2005301
_publ_section_title
;Antihypertensive
 2-(1,3-Dioxolan-2-yl)-2-methyl-6-nitro-4-(2-oxo-1-pyrrolidinyl)-2<i>H</i>-1-benzopyran
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2058
_journal_page_last               2060
_journal_paper_doi               10.1107/S010827019600248X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C17 H18 N2 O6'
_chemical_formula_sum            'C17 H18 N2 O6'
_chemical_formula_weight         346.33
_chemical_name_systematic
;
2-(1',3'-dioxolan-2'-yl)-2-methyl-6-nitro
-4-(2'-oxopyrrolidin-1'-yl)-2H-1-benzopyran
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.563(2)
_cell_length_b                   16.902(2)
_cell_length_c                   9.297(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      20.76
_cell_measurement_theta_min      6.76
_cell_volume                     1659.8(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf-Nonius sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_sigmaI/netI    0.0096
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1821
_diffrn_reflns_theta_max         64.95
_diffrn_reflns_theta_min         4.94
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      1.345(8)
_exptl_crystal_density_method    'floatation in sodium tartarate solution'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.174
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.2(3)'
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_coef       0.0062(7)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.495
_refine_ls_goodness_of_fit_obs   1.080
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     299
_refine_ls_number_reflns         1478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.495
_refine_ls_restrained_S_obs      1.080
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_obs          0.0341
_refine_ls_shift/esd_max         0.139
_refine_ls_shift/esd_mean        0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
w = 1/[\s^2^(F~o~^2^) + (0.0671P)^2^ + 0.1383P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1335
_refine_ls_wR_factor_obs         0.0907
_reflns_number_observed          1478
_reflns_number_total             1635
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ta1029.cif
_cod_data_source_block           ta1029
_cod_depositor_comments
;
Renamed '_atom_site_refinement_flags' tag to '_atom_site_adp_type' in 
accordance to looped data.

Antanas Vaitkus,
2015-03-25
;
_cod_database_code               2005301