<i>rac</i>-Hatomarubigin C
Larsen, David S.; Osman, Hasnah; Caygill, Graham B.; McFarlane, Brett S.; McMorran, David A.; Acta Crystallographica Section E 62 (2006) o5748–o5750; doi:10.1107/S1600536806049099

data_2211396
_publ_section_title
;
 <i>rac</i>-Hatomarubigin C
;
_journal_coeditor_code           FL2077
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5748
_journal_page_last               o5750
_journal_paper_doi               10.1107/S1600536806049099
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H18 O5'
_chemical_formula_moiety         'C20 H18 O5'
_chemical_formula_sum            'C20 H18 O5'
_chemical_formula_weight         338.34
_chemical_name_common            'rac-Hatomarubigin C'
_chemical_name_systematic
;
(1<i>R</i>*,3<i>R</i>*)-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-
tetrahydrobenz[<i>a</i>]anthracene-7,11-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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.25(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.273(3)
_cell_length_b                   17.066(3)
_cell_length_c                   12.958(3)
_cell_measurement_reflns_used    1558
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      33.32
_cell_measurement_theta_min      1.43
_cell_volume                     3143.1(11)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material
'enCIFer (Version 1.1; Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  APEX2
_computing_structure_solution    APEX2
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.754
_diffrn_measurement_device_type  'Bruker Kappa-APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            81294
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.32
_diffrn_reflns_theta_min         1.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         9162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0498P)^2^+1.8289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                7375
_reflns_number_total             9162
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2077.cif
_cod_data_source_block           I
_cod_original_cell_volume        3143.2(11)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2211396
_cod_database_fobs_code          2211396