Crystal structure, Hirshfeld surface analysis, interaction energy and DFT calculations and energy frameworks of methyl 6-chloro-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxylate
Filali Baba, Yassir; Hayani, Sonia; Dalbouha, Samira; Hökelek, Tuncer; Ouazzani Chahdi, Fouad; Mague, Joel T.; Kandri Rodi, Youssef; Sebbar, Nada Kheira; Essassi, El Mokhtar; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022002912

data_2244058
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis, interaction energy and DFT
 calculations and energy frameworks of methyl
 6-chloro-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxylate
;
_journal_coeditor_code           WM5635
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022002912
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C12 H10 Cl N O3'
_chemical_formula_moiety         'C12 H10 Cl N O3'
_chemical_formula_sum            'C12 H10 Cl N O3'
_chemical_formula_weight         251.66
_chemical_name_systematic
;
Methyl 6-chloro-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxylate
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 107.191(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3515(3)
_cell_length_b                   16.6672(6)
_cell_length_c                   7.9705(3)
_cell_measurement_reflns_used    9727
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.4958
_cell_measurement_theta_min      2.5530
_cell_volume                     1059.90(7)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2020)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2020)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2020)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker D8 QUEST PHOTON 3 diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 3 diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            70718
_diffrn_reflns_theta_full        31.550
_diffrn_reflns_theta_max         31.576
_diffrn_reflns_theta_min         2.830
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.50
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+0.4270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                2977
_reflns_number_total             3544
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5635sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2244058
_shelx_estimated_absorpt_t_min   0.887
_shelx_estimated_absorpt_t_max   0.988
_shelx_hkl_checksum              74560
_shelx_res_checksum              28636
_cod_database_fobs_code 2244058