Methyl 9-diethylamino-2,2-bis(4-methoxyphenyl)-2<i>H</i>-benzo[<i>h</i>]chromene-5-carboxylate
Kim, Moon-Hwan; Park, Hee-Moon; Kim, Chong-Hyeak; Acta Crystallographica Section E 67 (2011) o980–; doi:10.1107/S160053681101049X

data_2229795
_publ_section_title
;
 Methyl
 9-diethylamino-2,2-bis(4-methoxyphenyl)-2<i>H</i>-benzo[<i>h</i>]chromene-5-carboxylate
;
_journal_coeditor_code           PK2310
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o980
_journal_paper_doi               10.1107/S160053681101049X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C31 H29 N O5'
_chemical_formula_moiety         'C31 H29 N O5'
_chemical_formula_sum            'C31 H29 N O5'
_chemical_formula_weight         495.55
_chemical_name_systematic
;
Methyl
9-diethylamino-2,2-bis(4-methoxyphenyl)-2<i>H</i>-benzo[<i>h</i>]chromene-
5-carboxylate
;
_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                93.8600(10)
_cell_angle_beta                 112.3340(10)
_cell_angle_gamma                93.4840(10)
_cell_formula_units_Z            2
_cell_length_a                   9.89230(10)
_cell_length_b                   10.95350(10)
_cell_length_c                   12.1720(2)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.24
_cell_volume                     1211.86(3)
_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      100.0(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22031
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0551P)^2^+0.4305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                5207
_reflns_number_total             6075
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2310.cif
_cod_data_source_block           I
_cod_original_cell_volume        1211.85(3)
_cod_database_code               2229795
_cod_database_fobs_code          2229795