Methyl 5,7-dihydroxy-2,2,9-trimethyl-6,11-dioxo-6,11-dihydro-2<i>H</i>-anthra[2,3-<i>b</i>]pyran-8-carboxylate
Noungoue Tchamo, Diderot; Brelot, Lydia; Antheaume, Cyril; Ngouela, Silvère; Lobstein, Annelise; Acta Crystallographica Section E 64 (2008) o2414–o2415; doi:10.1107/S160053680803794X

data_2220223
_publ_section_title
;Methyl
 5,7-dihydroxy-2,2,9-trimethyl-6,11-dioxo-6,11-dihydro-2<i>H</i>-anthra[2,3-<i>b</i>]pyran-8-carboxylate
;
_journal_coeditor_code           HK2545
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2414
_journal_page_last               o2415
_journal_paper_doi               10.1107/S160053680803794X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C22 H18 O7'
_chemical_formula_moiety         'C22 H18 O7'
_chemical_formula_sum            'C22 H18 O7'
_chemical_formula_weight         394.36
_chemical_name_systematic
;
Methyl 5,7-dihydroxy-2,2,9-trimethyl-6,11-dioxo-6,11-dihydro-2H-anthra
 [2,3-b]pyran-8-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.746(2)
_cell_angle_beta                 98.725(3)
_cell_angle_gamma                94.147(2)
_cell_formula_units_Z            4
_cell_length_a                   6.9234(4)
_cell_length_b                   16.0765(9)
_cell_length_c                   17.5304(9)
_cell_measurement_reflns_used    8986
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1810.97(18)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_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  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0872
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17235
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.0723
_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^)+(0.0685P)^2^+0.3328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                4538
_reflns_number_total             8260
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2545.cif
_cod_data_source_block           I
_cod_original_cell_volume        1810.97(17)
_cod_database_code               2220223
_cod_database_fobs_code          2220223