9-(4-Hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,6,9-tetrahydro-3<i>H</i>-xanthene-1,8(2<i>H</i>,7<i>H</i>)-dione
Fun, Hoong-Kun; Loh, Wan-Sin; Rajesh, K.; Vijayakumar, V.; Sarveswari, S.; Acta Crystallographica Section E 67 (2011) o1876–o1877; doi:10.1107/S160053681102527X

data_2231163
_publ_section_title
;
 9-(4-Hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,6,9-tetrahydro-3<i>H</i>-xanthene-1,8(2<i>H</i>,7<i>H</i>)-dione
;
_journal_coeditor_code           IS2739
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1876
_journal_page_last               o1877
_journal_paper_doi               10.1107/S160053681102527X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C23 H26 O4'
_chemical_formula_moiety         'C23 H26 O4'
_chemical_formula_sum            'C23 H26 O4'
_chemical_formula_weight         366.44
_chemical_name_systematic
;
9-(4-Hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,6,9-tetrahydro-3<i>H</i>-
xanthene-1,8(2<i>H</i>,7<i>H</i>)-dione
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.2710(10)
_cell_angle_beta                 76.1190(10)
_cell_angle_gamma                69.4190(10)
_cell_formula_units_Z            2
_cell_length_a                   9.35250(10)
_cell_length_b                   10.21400(10)
_cell_length_c                   11.69130(10)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      35.14
_cell_measurement_theta_min      2.34
_cell_volume                     957.322(18)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31226
_diffrn_reflns_theta_full        35.18
_diffrn_reflns_theta_max         35.18
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.9791
_exptl_absorpt_correction_T_min  0.9643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         8415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+0.1943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                7287
_reflns_number_total             8415
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2739.cif
_cod_data_source_block           I
_cod_database_code               2231163
_cod_database_fobs_code          2231163