A Prolific Solvate Former, Galunisertib, under the Pressure of Crystal Structure Prediction, Produces Ten Diverse Polymorphs.
Bhardwaj, Rajni M.; McMahon, Jennifer A.; Nyman, Jonas; Price, Louise S.; Konar, Sumit; Oswald, Iain D. H.; Pulham, Colin R.; Price, Sarah L.; Reutzel-Edens, Susan M; Journal of the American Chemical Society 141 (2019) 13887–13897; doi:10.1021/jacs.9b06634

data_4128846
_publ_section_title
;
 A Prolific Solvate Former, Galunisertib, under the Pressure of Crystal
 Structure Prediction, Produces Ten Diverse Polymorphs.
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13887
_journal_page_last               13897
_journal_paper_doi               10.1021/jacs.9b06634
_journal_volume                  141
_journal_year                    2019
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C22 H19 N5 O'
_chemical_formula_sum            'C22 H19 N5 O'
_chemical_formula_weight         369.42
_chemical_name_common            'TGF Beta'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                65.784(3)
_cell_angle_beta                 105.495(3)
_cell_angle_gamma                77.315(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5537(2)
_cell_length_b                   11.3718(4)
_cell_length_c                   11.5674(5)
_cell_measurement_temperature    298
_cell_volume                     916.89(7)
_computing_cell_refinement       'Topas (Coelho, 2003)'
_computing_data_collection
'DIFFRAC plus XRD Commander (Kienle & Jacob, 2003)'
_computing_data_reduction        'DASH (David et al., 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'enCifer (Cambridge Crystallographic Data Centre, 2004)'
_computing_structure_refinement  Topas
_computing_structure_solution    'DASH (David et al., 2001)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'PIXCEl 3D'
_diffrn_measurement_device_type  'Panalytical Empyrean D8''
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54081
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    0.69
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             388
_pd_char_colour                  white
_pd_instr_location               'Solid-State Research Group, Eli Lilly, USA'
_pd_meas_2theta_range_inc        0.014
_pd_meas_2theta_range_max        70.0
_pd_meas_2theta_range_min        2.001
_pd_meas_scan_method             step
_pd_prep_temperature             298
_pd_proc_ls_background_function  Chebychev
_pd_proc_ls_profile_function     'fundamental parameters'
_pd_proc_ls_prof_R_factor        0.030
_pd_proc_ls_prof_wR_expected     0.011
_pd_proc_ls_prof_wR_factor       0.037
_pd_spec_mounting                '0.7 mm borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              12
_pd_spec_size_equat              0.7
_refine_ls_goodness_of_fit_all   3.164
_refine_ls_shift/su_max          0.0075842647
_cod_data_source_file            ja9b06634_si_001.cif
_cod_data_source_block           Galunisertib_FORM_VIII
_cod_database_code               4128846