9-(7-Fluoro-4-oxo-4<i>H</i>-chromen-3-yl)-3,3,6,6-tetramethyl-2,3,4,5,6,7,8,9-octahydro-1<i>H</i>-xanthene-1,8-dione
Asad, Mohammad; Oo, Chuan-Wei; Osman, Hasnah; Fun, Hoong-Kun; Arshad, Suhana; Acta Crystallographica Section E 68 (2012) o38–; doi:10.1107/S1600536811051749

data_2233164
_publ_section_title
;
 9-(7-Fluoro-4-oxo-4<i>H</i>-chromen-3-yl)-3,3,6,6-tetramethyl-2,3,4,5,6,7,8,9-octahydro-1<i>H</i>-xanthene-1,8-dione
;
_journal_coeditor_code           HB6535
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o38
_journal_paper_doi               10.1107/S1600536811051749
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C26 H25 F O5'
_chemical_formula_moiety         'C26 H25 F O5'
_chemical_formula_sum            'C26 H25 F O5'
_chemical_formula_weight         436.46
_chemical_name_systematic
;
9-(7-Fluoro-4-oxo-4<i>H</i>-chromen-3-yl)-3,3,6,6-tetramethyl-
2,3,4,5,6,7,8,9-octahydro-1<i>H</i>-xanthene-1,8-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                 93.658(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9475(8)
_cell_length_b                   18.596(2)
_cell_length_c                   17.559(2)
_cell_measurement_reflns_used    5340
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.34
_cell_measurement_theta_min      2.48
_cell_volume                     2263.9(4)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEXII DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21143
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_correction_T_min  0.9540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0621P)^2^+0.5163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                4315
_reflns_number_total             6574
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6535.cif
_cod_data_source_block           I
_cod_original_cell_volume        2264.0(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233164
_cod_database_fobs_code          2233164