Polymorphism of griseofulvin: concomitant crystallization from the melt and a single crystal structure of a metastable polymorph with anomalously large thermal expansion.
Su, Yuan; Xu, Jia; Shi, Qin; Yu, Lian; Cai, Ting; Chemical communications (Cambridge, England) 54 (2018) 358–361; doi:10.1039/c7cc07744k

data_7120945
_publ_section_title
;
 Polymorphism of griseofulvin: concomitant crystallization from the melt
 and a single crystal structure of a metastable polymorph with anomalously
 large thermal expansion.
;
_journal_issue                   4
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              358
_journal_page_last               361
_journal_paper_doi               10.1039/c7cc07744k
_journal_volume                  54
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_sum            'C17 H17 Cl O6'
_chemical_formula_weight         352.75
_chemical_melting_point          486
_chemical_name_systematic        griseofulvin
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-11-11 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_Laue_measured_fraction_full 0.990
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_diffrn_reflns_limit_l_min       -31
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_exptl_crystal_recrystallization_method 'From the Melt'
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_refine_ls_abs_structure_details
;
 Flack x determined using 1743 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(6)
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1178P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments
'Adding full bibliography for 7120941--7120946.cif.'
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_shelx_estimated_absorpt_t_max   0.954
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