4-(4-Bromophenyl)-7,7-dimethyl-2-methylamino-3-nitro-7,8-dihydro-4<i>H</i>-chromen-5(6<i>H</i>)-one including an unknown solvate
Inglebert, S. Antony; Kamalraja, Jayabal; Sethusankar, K.; Vasuki, Gnanasambandam; Acta Crystallographica Section E 70 (2014) o579–o580; doi:10.1107/S1600536814007983

data_2239366
_publ_section_title
;
 4-(4-Bromophenyl)-7,7-dimethyl-2-methylamino-3-nitro-7,8-dihydro-4<i>H</i>-chromen-5(6<i>H</i>)-one
 including an unknown solvate
;
_journal_coeditor_code           SU2714
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o579
_journal_page_last               o580
_journal_paper_doi               10.1107/S1600536814007983
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C18 H19 Br N2 O4'
_chemical_formula_moiety         'C18 H19 Br N2 O4'
_chemical_formula_sum            'C18 H19 Br N2 O4'
_chemical_formula_weight         407.26
_chemical_name_systematic
4-(4-Bromophenyl)-7,7-dimethyl-2-methylamino-3-nitro-7,8-dihydro-4<i>H</i>-chromen-5(6<i>H</i>)-one
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   24.2105(13)
_cell_length_b                   24.2105(13)
_cell_length_c                   15.7745(9)
_cell_measurement_reflns_used    3206
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.33
_cell_volume                     8007.4(8)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25281
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.335
_exptl_absorpt_correction_T_max  0.496
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.610
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+9.8133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                2565
_reflns_number_total             3206
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2714sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2239366
_cod_database_fobs_code          2239366