9-(2,4-Dichlorophenyl)-3,3,6,6-tetramethyl-3,4,5,6-tetrahydro-9<i>H</i>-xanthene-1,8(2<i>H</i>,7<i>H</i>)-dione
Shi, Hao; Acta Crystallographica Section E 66 (2010) o3200–; doi:10.1107/S1600536810046702

data_2228291
_publ_section_title
;
 9-(2,4-Dichlorophenyl)-3,3,6,6-tetramethyl-3,4,5,6-tetrahydro-9<i>H</i>-xanthene-1,8(2<i>H</i>,7<i>H</i>)-dione
;
_journal_coeditor_code           DN2622
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3200
_journal_paper_doi               10.1107/S1600536810046702
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C23 H24 Cl2 O3'
_chemical_formula_moiety         'C23 H24 Cl2 O3'
_chemical_formula_sum            'C23 H24 Cl2 O3'
_chemical_formula_weight         419.32
_chemical_name_systematic
;
9-(2,4-Dichlorophenyl)-3,3,6,6-tetramethyl-3,4,5,6-tetrahydro-9<i>H</i>-
xanthene-1,8(2<i>H</i>,7<i>H</i>)-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 111.873(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8154(10)
_cell_length_b                   19.833(2)
_cell_length_c                   11.4441(11)
_cell_measurement_reflns_used    3489
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.18
_cell_volume                     2067.4(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       \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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13137
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.9672
_exptl_absorpt_correction_T_min  0.9360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.554
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0573P)^2^+0.4531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                3331
_reflns_number_total             4961
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2622.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228291
_cod_database_fobs_code          2228291