8-Hydroxy-5,6,7-trimethoxy-2-phenyl-4<i>H</i>-chromen-4-one
Theodoro, Jahyr E.; Santos, Djalma; Pérez, Hiram; Silva, Maria Fátima das Graças Fernandes da; Ellena, J.; Acta Crystallographica Section E 64 (2008) o899–; doi:10.1107/S1600536808010696

data_2218042
_publ_section_title
;
 8-Hydroxy-5,6,7-trimethoxy-2-phenyl-4<i>H</i>-chromen-4-one
;
_journal_coeditor_code           BG2176
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o899
_journal_paper_doi               10.1107/S1600536808010696
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H16 O6'
_chemical_formula_moiety         'C18 H16 O6'
_chemical_formula_sum            'C18 H16 O6'
_chemical_formula_weight         328.32
_chemical_name_systematic
;
8-Hydroxy-5,6,7-trimethoxy-2-phenyl-4H-chromen-4-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                79.545(2)
_cell_angle_beta                 71.5640(10)
_cell_angle_gamma                86.925(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4536(2)
_cell_length_b                   9.0878(2)
_cell_length_c                   10.7832(3)
_cell_measurement_reflns_used    20513
_cell_measurement_temperature    294
_cell_measurement_theta_max      26.3729
_cell_measurement_theta_min      2.91
_cell_volume                     772.85(3)
_computing_data_collection       'COLLECT (Enraf--Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f scans and \w scans winth \k offsets'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20499
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.3
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.241
_refine_ls_extinction_coef       0.043(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0678P)^2^+0.1467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                2512
_reflns_number_total             3153
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2176.cif
_cod_data_source_block           I
_cod_database_code               2218042
_cod_database_fobs_code          2218042