9-(2,4-Difluorophenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-2<i>H</i>-xanthene-1,8-dione
Rizwana Begum, S.; Hema, R.; Sumathi, G.; Valliappan, R.; Srinivasan, N.; Acta Crystallographica Section E 70 (2014) o276–o277; doi:10.1107/S1600536814002761

data_2239387
_publ_section_title
;
 9-(2,4-Difluorophenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-2<i>H</i>-xanthene-1,8-dione
;
_journal_coeditor_code           SU2696
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o276
_journal_page_last               o277
_journal_paper_doi               10.1107/S1600536814002761
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C23 H24 F2 O3'
_chemical_formula_moiety         'C23 H24 F2 O3'
_chemical_formula_sum            'C23 H24 F2 O3'
_chemical_formula_weight         386.42
_chemical_name_systematic
9-(2,4-Difluorophenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-2<i>H</i>-xanthene-1,8-dione
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                69.288(2)
_cell_angle_beta                 74.895(2)
_cell_angle_gamma                63.406(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6810(4)
_cell_length_b                   10.4290(4)
_cell_length_c                   11.8840(5)
_cell_measurement_reflns_used    8029
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.8
_cell_volume                     996.03(7)
_computing_cell_refinement       '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  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_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  0.0257
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23107
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.870
_diffrn_reflns_theta_min         1.846
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9810
_exptl_absorpt_correction_T_min  0.9717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         6738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0674P)^2^+0.1104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                4248
_reflns_number_total             6738
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2696sup1.cif
_cod_data_source_block           I
_cod_database_code               2239387
_cod_database_fobs_code          2239387
_shelx_hkl_checksum              6409
_shelx_res_checksum              94153
_shelxl_version_number           2.013