12-(2-Hy-droxy-6-oxo-cyclo-hex-1-en-yl)-9,10-di-hydro-8H-benzo[a]xanthen-11(12H)-one.
Akkurt, Mehmet; Mohamed, Shaaban K.; Kennedy, Alan R.; Abdelhamid, Antar A.; Miller, Gary J.; Albayati, Mustafa R.; Acta crystallographica. Section E, Structure reports online 69 (2013) o1558–9; doi:10.1107/S1600536813025324

data_2311193
_publ_section_title
;
 12-(2-Hy-droxy-6-oxo-cyclo-hex-1-en-yl)-9,10-di-hydro-8H-benzo[a]xanthen-11(12H)-one.
;
_journal_coeditor_code           SJ5351
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              o1558
_journal_page_last               9
_journal_paper_doi               10.1107/S1600536813025324
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C23 H20 O4'
_chemical_formula_moiety         'C23 H20 O4'
_chemical_formula_sum            'C23 H20 O4'
_chemical_formula_weight         360.41
_chemical_name_systematic
12-(2-Hydroxy-6-oxocyclohex-1-enyl)-9,10-dihydro-8<i>H</i>-benzo[<i>a</i>]xanthen-11(12<i>H</i>)-one
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.2855(15)
_cell_length_b                   13.7461(12)
_cell_length_c                   18.400(2)
_cell_measurement_reflns_used    3838
_cell_measurement_temperature    123
_cell_measurement_theta_max      29.46
_cell_measurement_theta_min      2.96
_cell_volume                     3613.2(6)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.3
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17944
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.53
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4541
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0370P)^2^+1.8151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                3366
_reflns_number_total             4541
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5351sup1.cif
_cod_data_source_block           I
_cod_database_code               2311193