N-(2,6-Dichlorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
Tu, Ni; Long, Sihui; IUCrData 8 (2023) x230603–; doi:10.1107/S241431462300603X

data_1569533
_publ_section_title
;
 N-(2,6-Dichlorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
;
_journal_coeditor_code           WM4188
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x230603
_journal_paper_doi               10.1107/S241431462300603X
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C12 H8 Cl2 N2 O2'
_chemical_formula_moiety         'C12 H8 Cl2 N2 O2'
_chemical_formula_sum            'C12 H8 Cl2 N2 O2'
_chemical_formula_weight         283.10
_chemical_name_systematic
;
<i>N</i>-(2,6-Dichlorophenyl)-2-oxo-1,2-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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                97.296(6)
_cell_angle_beta                 95.228(6)
_cell_angle_gamma                102.149(7)
_cell_formula_units_Z            2
_cell_length_a                   7.3730(6)
_cell_length_b                   8.0091(6)
_cell_length_c                   10.8545(6)
_cell_measurement_reflns_used    4779
_cell_measurement_temperature    297.40(14)
_cell_measurement_theta_max      76.1840
_cell_measurement_theta_min      4.1170
_cell_volume                     616.93(8)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
MERCURY (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i>  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      297.40(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW 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  0.0734
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5370
_diffrn_reflns_theta_full        66.572
_diffrn_reflns_theta_max         66.572
_diffrn_reflns_theta_min         4.137
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    4.707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.608
_refine_ls_extinction_coef       0.013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0766
_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^)+(0.1730P)^2^+0.0514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2099
_reflns_number_gt                1943
_reflns_number_total             2135
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4188.cif
_cod_data_source_block           I
_cod_database_code               1569533
_shelx_estimated_absorpt_t_min   0.438
_shelx_estimated_absorpt_t_max   0.502
_shelx_hkl_checksum              26582
_shelx_res_checksum              31324