A metastable polymorphic form of the antifungal anilinopyrimidine active pyrimethanil
Eberlin, Alex R.; Frampton, Christopher S.; Acta Crystallographica Section E 73 (2017) 886–889; doi:10.1107/S2056989017007563

data_2242150
_publ_section_title
;
 A metastable polymorphic form of the antifungal anilinopyrimidine active
 pyrimethanil
;
_journal_coeditor_code           HB7679
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              886
_journal_page_last               889
_journal_paper_doi               10.1107/S2056989017007563
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C12 H13 N3'
_chemical_formula_moiety         'C12 H13 N3'
_chemical_formula_sum            'C12 H13 N3'
_chemical_formula_weight         199.25
_chemical_name_common
;
Pyrimethanil Form 2
;
_chemical_name_systematic
;
4,6-Dimethyl-<i>N</i>-phenylpyrimidin-2-amine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 102.778(4)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.5351(4)
_cell_length_b                   19.1686(7)
_cell_length_c                   22.1162(8)
_cell_measurement_reflns_used    2876
_cell_measurement_temperature    120.0(10)
_cell_measurement_theta_max      24.5290
_cell_measurement_theta_min      2.8820
_cell_volume                     4355.6(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku, 2015)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and <i>Mercury</i> (Macrae <i>et al</i>.,
2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), <i>Mercury</i> (Macrae <i>et al</i>.,
2008)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXD2014 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      120.0(10)
_diffrn_detector_area_resol_mean 10.5598
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16540
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         2.906
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku, 2015)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       Block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         7552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                4410
_reflns_number_total             7552
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7679sup1.cif
_cod_data_source_block           I
_cod_database_code               2242150
_cod_database_fobs_code          2242150
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.993
_shelx_hkl_checksum              70510
_shelx_res_checksum              5061
_shelxl_version_number           2014/6