3-Acetyl-5-hydroxy-2-methylanthra[1,2-<i>b</i>]furan-6,11-dione
Ahmad, Rohaya; Jeinie, Mohamad Faiz; Ismail, Nor Hadiani; Hazni, Hazrina; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) o1144–; doi:10.1107/S1600536811013389

data_2230189
_publ_section_title
;
 3-Acetyl-5-hydroxy-2-methylanthra[1,2-<i>b</i>]furan-6,11-dione
;
_journal_coeditor_code           XU5188
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1144
_journal_paper_doi               10.1107/S1600536811013389
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H12 O5'
_chemical_formula_moiety         'C19 H12 O5'
_chemical_formula_sum            'C19 H12 O5'
_chemical_formula_weight         320.29
_chemical_name_systematic
;
3-Acetyl-5-hydroxy-2-methylanthra[1,2-<i>b</i>]furan-6,11-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                 110.342(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.5739(9)
_cell_length_b                   22.0375(12)
_cell_length_c                   10.7453(8)
_cell_measurement_reflns_used    1530
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1283
_cell_measurement_theta_min      2.2182
_cell_volume                     2791.8(4)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_sigmaI/netI    0.1576
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12061
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.9978
_exptl_absorpt_correction_T_min  0.9621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         4905
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1632
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0290P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                2305
_reflns_number_total             4905
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5188.cif
_cod_data_source_block           I
_cod_original_cell_volume        2791.8(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230189
_cod_database_fobs_code          2230189