5-Acetyl-2-amino-4-(2-fluorophenyl)-6-methyl-4H-pyran-3-carbonitrile dichlomethane hemisolvate
Nyapola, Carren; Zamisa, Sizwe J.; Omondi, Bernard; Njogu, Eric M.; IUCrData 10 (2025) x250337–; doi:10.1107/S2414314625003372

data_1574503
_publ_section_title
;
 5-Acetyl-2-amino-4-(2-fluorophenyl)-6-methyl-4H-pyran-3-carbonitrile
 dichlomethane hemisolvate
;
_journal_coeditor_code           HB4509
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x250337
_journal_paper_doi               10.1107/S2414314625003372
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          '2C15 H13 F N2 O2, C H2 Cl2'
_chemical_formula_moiety         '2(C15 H13 F N2 O2), C H2 Cl2'
_chemical_formula_sum            'C31 H28 Cl2 F2 N4 O4'
_chemical_formula_weight         629.47
_chemical_name_systematic
;
5-Acetyl-2-amino-4-(2-fluorophenyl)-6-methyl-4<i>H</i>-pyran-3-carbonitrile
dichloromethane hemisolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.463(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8670(4)
_cell_length_b                   15.2671(6)
_cell_length_c                   19.1569(8)
_cell_measurement_reflns_used    9748
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.29
_cell_volume                     3151.4(2)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
SAINT (Bruker, 2016)
;
_computing_data_reduction
;
APEX2 (Bruker, 2016)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            84575
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.029
_diffrn_reflns_theta_min         1.711
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.605
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6190
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1098P)^2^+1.8679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2132
_refine_ls_wR_factor_ref         0.2387
_reflns_number_gt                4405
_reflns_number_total             6190
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4509.cif
_cod_data_source_block           I
_cod_database_code               1574503
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.960
_shelx_hkl_checksum              42458
_shelx_res_checksum              336