9-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl)-3,3,7-trimethyl-1,2,3,4-hexahydro-9<i>H</i>-xanthen-1-one
Yu-Ling Li; Xiang-Shan Wang; Da-Qing Shi; Shu-Jiang Tu; Yong Zhang; Acta Crystallographica Section E 60 (2004) o1439–o1441; doi:10.1107/S1600536804018276

data_2204074
_publ_section_title
9-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl)-3,3,7-trimethyl-1,2,3,4-hexahydro-9<i>H</i>-xanthen-1-one
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1439
_journal_page_last               o1441
_journal_paper_doi               10.1107/S1600536804018276
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C24 H28 O4'
_chemical_formula_moiety         'C24 H28 O4'
_chemical_formula_sum            'C24 H28 O4'
_chemical_formula_weight         380.46
_chemical_melting_point          .491E-305
_chemical_name_systematic
;
3,3,7-trimethyl-9-(5,5-dimethyl-3-hydroxy-2-cyclohexene-
1-one-2-yl)-1-oxo-1,2,3,4,9,10-hexahydroxanthene
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.559(3)
_cell_length_b                   11.1768(19)
_cell_length_c                   23.057(4)
_cell_measurement_reflns_used    16291
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     4009.6(12)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2000--2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42649
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_correction_T_min  0.9590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.258
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0840
_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^)+(0.0425P)^2^+3.8447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1668
_reflns_number_gt                4060
_reflns_number_total             4586
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6392.cif
_cod_data_source_block           I
_cod_original_cell_volume        4009.7(11)
_cod_original_sg_symbol_Hall     '-p 2ac 2ab'
_cod_database_code               2204074
_cod_database_fobs_code          2204074