Exploring weak noncovalent interactions in a few halo-substituted quinolones.
Kumar, Satyanand; Kumar, Ravi; Mishra, Rakesh K.; Awasthi, Satish Kumar; RSC advances 15 (2025) 37216–37225; doi:10.1039/d5ra03605d

data_7251373
_publ_section_title
;
 Exploring weak noncovalent interactions in a few halo-substituted
 quinolones.
;
_journal_issue                   44
_journal_name_full               'RSC advances'
_journal_page_first              37216
_journal_page_last               37225
_journal_paper_doi               10.1039/d5ra03605d
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C16 H17 Cl F N O3'
_chemical_formula_sum            'C16 H17 Cl F N O3'
_chemical_formula_weight         325.76
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2013-03-18 deposited with the CCDC.	2025-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.612(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2295(10)
_cell_length_b                   16.2593(11)
_cell_length_c                   9.9934(9)
_cell_measurement_reflns_used    3472
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.020
_cell_measurement_theta_min      3.2039
_cell_volume                     1523.0(3)
_computing_cell_refinement       'CrysAlis PRO (Oxford diffraction 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford diffraction 2009)'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'Mercury (Macrae, et al. 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9902
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         3.32
_diffrn_standards_decay_%        numb
_diffrn_standards_interval_count numb
_diffrn_standards_interval_time  numb
_diffrn_standards_number         numb
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.145
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0789P)^2^+2.3129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1836
_reflns_number_gt                2748
_reflns_number_total             4094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5ra03605d2.cif
_cod_data_source_block           8_CCDC1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7251373