3-Methylbenzo[1,2-<i>c</i>:5,4-<i>c</i>']dichromen-6(8<i>H</i>)-one
Kayalvizhi, M.; Vasuki, G.; Khatri, Adil I.; Samant, Shriniwas D.; Acta Crystallographica Section E 70 (2014) o838–; doi:10.1107/S1600536814015001

data_2239728
_publ_section_title
;
 3-Methylbenzo[1,2-<i>c</i>:5,4-<i>c</i>']dichromen-6(8<i>H</i>)-one
;
_journal_coeditor_code           SU2746
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o838
_journal_paper_doi               10.1107/S1600536814015001
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C21 H14 O3'
_chemical_formula_moiety         'C21 H14 O3'
_chemical_formula_sum            'C21 H14 O3'
_chemical_formula_weight         314.32
_chemical_name_systematic
;
3-Methylbenzo[1,2-<i>c</i>:5,4-<i>c</i>']dichromen-6(8<i>H</i>)-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 100.489(2)
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   20.7595(16)
_cell_length_b                   20.7800(16)
_cell_length_c                   28.427(2)
_cell_measurement_reflns_used    22280
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1.4
_cell_volume                     12058.0(16)
_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    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0539
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            55067
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.398
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       block
_exptl_crystal_F_000             5248
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1737
_refine_ls_number_reflns         22280
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1593P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2289
_refine_ls_wR_factor_ref         0.2894
_reflns_number_gt                11040
_reflns_number_total             22280
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2746sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        12058.1(16)
_cod_database_code               2239728
_cod_database_fobs_code          2239728
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.973
_shelx_hkl_checksum              59017
_shelx_res_checksum              85557
_shelxl_version_number           2.014