2-(4-Methylphenyl)-7-(2-methylpropoxy)-4<i>H</i>-chromen-4-one‒6-chloro-2-(4-methylphenyl)-7-(2-methylpropoxy)-4<i>H</i>-chromen-4-one (19/1)
Barot, Vijay M.; Jotani, Mukesh M.; Maheta, Jeshal G.; Acta Crystallographica Section E 68 (2012) o2582–o2583; doi:10.1107/S1600536812033430

data_2236001
_publ_section_title
;
 2-(4-Methylphenyl)-7-(2-methylpropoxy)-4<i>H</i>-chromen-4-one--6-chloro-2-(4-methylphenyl)-7-(2-methylpropoxy)-4<i>H</i>-chromen-4-one
 (19/1)
;
_journal_coeditor_code           TK5116
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2582
_journal_page_last               o2583
_journal_paper_doi               10.1107/S1600536812033430
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '0.95C20 H20 O3, 0.05C20 H19 Cl O3'
_chemical_formula_moiety         '0.95(C20 H20 O3), 0.05(C20 H19 Cl O3)'
_chemical_formula_sum            'C20 H19.95 Cl0.05 O3'
_chemical_formula_weight         310.19
_chemical_name_systematic
;
2-(4-Methylphenyl)-7-(2-methylpropoxy)-4<i>H</i>-chromen-4-one--
6-chloro-2-(4-methylphenyl)-7-(2-methylpropoxy)-4<i>H</i>-chromen-4-one (19/1)
;
_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                75.171(2)
_cell_angle_beta                 65.865(2)
_cell_angle_gamma                69.8330(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0371(2)
_cell_length_b                   9.6216(2)
_cell_length_c                   11.0308(3)
_cell_measurement_reflns_used    5339
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_volume                     814.20(4)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18174
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.82
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             329.6
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+0.1669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                2737
_reflns_number_total             3847
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5116.cif
_cod_data_source_block           I
_cod_database_code               2236001
_cod_database_fobs_code          2236001