N-(3-Chloro-2-methylphenyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
Tian, Guimiao; Long, Sihui; IUCrData 8 (2023) x230602–; doi:10.1107/S2414314623006028

data_1569532
_publ_section_title
;
 N-(3-Chloro-2-methylphenyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
;
_journal_coeditor_code           VM4061
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x230602
_journal_paper_doi               10.1107/S2414314623006028
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C13 H11 Cl N2 O2'
_chemical_formula_moiety         'C13 H11 Cl N2 O2'
_chemical_formula_sum            'C13 H11 Cl N2 O2'
_chemical_formula_weight         262.69
_chemical_name_systematic
;
<i>N</i>-(3-Chloro-2-methylphenyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                105.890(2)
_cell_angle_beta                 96.422(2)
_cell_angle_gamma                99.361(2)
_cell_formula_units_Z            2
_cell_length_a                   4.91237(15)
_cell_length_b                   10.3037(3)
_cell_length_c                   12.5876(3)
_cell_measurement_reflns_used    4316
_cell_measurement_temperature    268.1(5)
_cell_measurement_theta_max      77.3790
_cell_measurement_theta_min      3.6940
_cell_volume                     596.36(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009), Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      268.1(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5870
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.617
_diffrn_reflns_theta_min         3.702
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.807
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       block
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0596
_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^)+(0.1286P)^2^+0.0079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1837
_reflns_number_gt                2023
_reflns_number_total             2362
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4061.cif
_cod_data_source_block           I
_cod_original_cell_volume        596.35(3)
_cod_database_code               1569532
_shelx_estimated_absorpt_t_min   0.748
_shelx_estimated_absorpt_t_max   0.896