Structure determination of phase II of the antifungal drug griseofulvin by powder X-ray diffraction
Mahieu, Aurélien; Willart, Jean-François; Guerain, Mathieu; Derollez, Patrick; Danéde, Florence; Descamps, Marc; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618001845

data_2021020
_publ_section_title
;
 Structure determination of phase II of the antifungal drug griseofulvin
 by powder X-ray diffraction
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618001845
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C17 H17 Cl O6'
_chemical_formula_moiety         'C17 H17 Cl O6'
_chemical_formula_sum            'C17 H17 Cl O6'
_chemical_formula_weight         352.76
_chemical_name_common            Griseofulvin
_chemical_name_systematic
(2<i>S</i>,6'<i>R</i>)-7-Chloro-2',4,6-trimethoxy-6'-methyl-3<i>H</i>,4'<i>H</i>-spiro[1-benzofuran-2,1'-cyclohex-2-ene]-3,4'-dione
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.76250(11)
_cell_length_b                   12.00313(13)
_cell_length_c                   24.2755(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     3427.38(6)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'powder diffractometer'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.23922
_exptl_absorpt_coefficient_mu    1.172
_exptl_crystal_density_diffrn    1.3673
_exptl_crystal_F_000             1472
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        59.990
_pd_meas_2theta_range_min        5.000
_pd_meas_number_of_points        5500
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        59.99
_pd_proc_2theta_range_min        5
_pd_proc_ls_background_function
'Manual background combined with 20 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0586
_pd_proc_ls_prof_wR_expected     0.0580
_pd_proc_ls_prof_wR_factor       0.0785
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.35
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    182
_refine_ls_number_parameters     173
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.0383
_refine_ls_shift/su_mean         0.0033
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0706
_refine_ls_wR_factor_gt          0.0663
_cod_data_source_file            cu3124sup1.cif
_cod_data_source_block           I
_cod_database_code               2021020
_cod_database_fobs_code          2021020