<i>N</i>,<i>N</i>-Diethyl-4-[9-methoxy-6-(4-methoxyphenyl)-5-methyl-2-phenyl-2<i>H</i>-benzo[<i>h</i>]chromen-2-yl]aniline
Kim, Moon-Hwan; Park, Hee-Moon; Kim, Chong-Hyeak; Acta Crystallographica Section E 67 (2011) o1067–o1068; doi:10.1107/S1600536811011925

data_2230155
_publ_section_title
;
 <i>N</i>,<i>N</i>-Diethyl-4-[9-methoxy-6-(4-methoxyphenyl)-5-methyl-2-phenyl-2<i>H</i>-benzo[<i>h</i>]chromen-2-yl]aniline
;
_journal_coeditor_code           TK2732
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1067
_journal_page_last               o1068
_journal_paper_doi               10.1107/S1600536811011925
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C38 H37 N O3'
_chemical_formula_moiety         'C38 H37 N O3'
_chemical_formula_sum            'C38 H37 N O3'
_chemical_formula_weight         555.69
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Diethyl-4-[9-methoxy-6-(4-methoxyphenyl)-5-methyl-2-phenyl-
2<i>H</i>-benzo[<i>h</i>]chromene-2-yl]aniline
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.104(2)
_cell_angle_beta                 93.012(2)
_cell_angle_gamma                95.929(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0527(3)
_cell_length_b                   11.6870(3)
_cell_length_c                   12.2752(3)
_cell_measurement_reflns_used    1662
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.24
_cell_measurement_theta_min      2.42
_cell_volume                     1537.58(7)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0914
_diffrn_reflns_av_sigmaI/netI    0.1348
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28232
_diffrn_reflns_theta_full        28.51
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.161
_refine_ls_extinction_coef       0.0110(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         7658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.2359
_refine_ls_R_factor_gt           0.0640
_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^)+(0.0678P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1806
_reflns_number_gt                2360
_reflns_number_total             7658
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2732.cif
_cod_data_source_block           I
_cod_database_code               2230155
_cod_database_fobs_code          2230155