The crystal structure of [1-(4-(trifluoromethyl)phenyl)-3,4-dihydroquinolin-2(1H)-one], C16H12F3NO
Pu, Xuewei; Meng, Fanjie; Zhang, Shaoliang; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 857–859; doi:10.1515/ncrs-2023-0240

data_8107582
_publ_section_title
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 The crystal structure of
 [1-(4-(trifluoromethyl)phenyl)-3,4-dihydroquinolin-2(1H)-one], C16H12F3NO
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              857
_journal_page_last               859
_journal_paper_doi               10.1515/ncrs-2023-0240
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C16 H12 F3 N O'
_chemical_formula_sum            'C16 H12 F3 N O'
_chemical_formula_weight         291.27
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9928(6)
_cell_length_b                   8.9764(8)
_cell_length_c                   21.216(2)
_cell_measurement_reflns_used    5991
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.012
_cell_measurement_theta_min      2.408
_cell_volume                     1331.7(2)
_computing_cell_refinement       'SMART [1]'
_computing_data_collection       'SMART [1]'
_computing_data_reduction        'SMART [1]'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)[2]'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)[2]'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)[2]'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)[2]'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5991
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.016
_diffrn_reflns_theta_min         2.464
_diffrn_source                   'fine-focus sealed'
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.310
_exptl_transmission_factor_max   0.963
_exptl_transmission_factor_min   0.954
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Flack x determined using 584 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.7(10)
_refine_ls_extinction_coef       0.061(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2329
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0818P)^2^+0.1094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1552
_reflns_Friedel_coverage         0.686
_reflns_Friedel_fraction_full    0.956
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                1800
_reflns_number_total             2329
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0240_suppl_001.cif
_cod_data_source_block           g
_cod_database_code               8107582
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.964
_shelxl_version_number           2014-3
_shelx_res_checksum              13255
_shelx_hkl_checksum              43167
_publcif_funding_html
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