Isogentisin (1,3-dihydroxy-7-methoxyxanthone)
Radosavljević Evans, Ivana; Howard, Judith A. K.; Šavikin-Fodulović, Katarina; Menković, Nebojša; Acta Crystallographica Section E 60 (2004) o1557–o1559; doi:10.1107/S1600536804019890

data_2204169
_publ_section_title
;
 Isogentisin (1,3-dihydroxy-7-methoxyxanthone)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1557
_journal_page_last               o1559
_journal_paper_doi               10.1107/S1600536804019890
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C14 H10 O5'
_chemical_formula_moiety         'C14 H10 O5'
_chemical_formula_sum            'C14 H10 O5'
_chemical_formula_weight         258.23
_chemical_name_systematic
;
1,3-dihydroxy-7-methoxyxanthone
;
_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
_cell_angle_alpha                97.896(5)
_cell_angle_beta                 105.962(6)
_cell_angle_gamma                97.698(5)
_cell_formula_units_Z            2
_cell_length_a                   7.2287(14)
_cell_length_b                   8.6286(15)
_cell_length_c                   9.0370(16)
_cell_measurement_reflns_used    826
_cell_measurement_temperature    120
_cell_measurement_theta_max      49.10
_cell_measurement_theta_min      5.95
_cell_volume                     528.00(17)
_computing_cell_refinement
;
SAINT (Bruker, 1999)
;
_computing_data_collection
;
SMART (Bruker, 1999)
;
_computing_data_reduction
;
SAINT (Bruker, 1999)
;
_computing_molecular_graphics
;
ATOMS (Shape Software, 2000)
;
_computing_publication_material
;
CRYSTALS
;
_computing_structure_refinement
;
CRYSTALS (Betteridge et al., 2003)
;
_computing_structure_solution
;
SIR92 (Altomare et al., 1994)
;
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker SMART 6000
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4830
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.384
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9605
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1858
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.000871
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial (Carruthers, 1979; Prince, 1982)
w = 1.0/[A~0~T~0~(x)+A~1~T~1~(x) ... +A~n-1~]T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and
x = Fcalc/Fmax; robust weighting (Prince, 1982):
W = w[1-(\dF/6\sF)^2^]^2^, A~i~ are 1.96, 2.45 and 0.676
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1166
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                783
_reflns_number_total             1866
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6116.cif
_cod_data_source_block           I
_cod_database_code               2204169
_cod_database_fobs_code          2204169