4-[(1-Cyclohexenyl)nitromethyl]-2-(3,4-methylenedioxyphenyl)-3-nitro- 3,4-dihydro-2H-1-benzopyran\δag
; Acta Crystallographica C 52 (1996) 1036–1038; doi:10.1107/S0108270195013515

data_2004815
_publ_section_title
;
4-[(1-Cyclohexenyl)nitromethyl]-2-(3,4-methylenedioxyphenyl)-3-nitro-
3,4-dihydro-2H-1-benzopyran\\dag
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1036
_journal_page_last               1038
_journal_paper_doi               10.1107/S0108270195013515
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C23 H22 N2 O7'
_chemical_formula_weight         438.43
_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'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 97.99(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.518(2)
_cell_length_b                   12.932(2)
_cell_length_c                   15.048(2)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.0
_cell_volume                     2026.9(6)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1991a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1991b)'
_computing_molecular_graphics
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_publication_material  NRCVAX
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Siemens-Stoe four-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7179
_diffrn_reflns_theta_max         25.08
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       0.0068(13)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_obs   1.172
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3590
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
w = 1/[\s^2^(F~o~^2^) + (0.05P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.095
_reflns_number_observed          2794
_reflns_number_total             3590
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            vj1032.cif
_cod_data_source_block           vj1032a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004815