2-Amino-4-[4-(dimethylamino)phenyl]-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile
Qiao, Yan; Chen, Guifang; Kong, Lingqian; Ju, Xiuping; Gao, Zhiqing; Acta Crystallographica Section E 67 (2011) o3067–; doi:10.1107/S1600536811043662

data_2232211
_publ_section_title
;
 2-Amino-4-[4-(dimethylamino)phenyl]-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile
;
_journal_coeditor_code           CV5176
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3067
_journal_paper_doi               10.1107/S1600536811043662
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H19 N3 O2'
_chemical_formula_moiety         'C18 H19 N3 O2'
_chemical_formula_sum            'C18 H19 N3 O2'
_chemical_formula_weight         309.36
_chemical_name_systematic
;
2-Amino-4-[4-(dimethylamino)phenyl]-5-oxo-5,6,7,8-tetrahydro-
4<i>H</i>-chromene-3-carbonitrile
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 114.721(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.021(3)
_cell_length_b                   8.8724(8)
_cell_length_c                   16.3827(16)
_cell_measurement_reflns_used    1265
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.258
_cell_measurement_theta_min      2.464
_cell_volume                     3303.6(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8056
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9820
_exptl_absorpt_correction_T_min  0.9676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0818P)^2^+1.1159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1870
_reflns_number_gt                1411
_reflns_number_total             2907
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5176.cif
_cod_data_source_block           I
_cod_original_cell_volume        3303.5(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232211
_cod_database_fobs_code          2232211