Crystal structure and Hirshfeld surface analysis of isopropyl 4-[2-fluoro-5-(tri-fluoro-meth-yl)phen-yl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate.
Yıldırım, Sema Öztürk; Akkurt, Mehmet; Çetin, Gökalp; Şimşek, Rahime; Butcher, Ray J.; Bhattarai, Ajaya; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 187–191; doi:10.1107/S205698902300141X

data_2312158
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of isopropyl
 4-[2-fluoro-5-(tri-fluoro-meth-yl)phen-yl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate.
;
_journal_coeditor_code           TX2062
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              187
_journal_page_last               191
_journal_paper_doi               10.1107/S205698902300141X
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C23 H25 F4 N O3'
_chemical_formula_moiety         'C23 H25 F4 N O3'
_chemical_formula_sum            'C23 H25 F4 N O3'
_chemical_formula_weight         439.44
_chemical_name_common
;Isopropyl
4-[2-fluoro-5-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
;
_chemical_name_systematic
;Propan-2-yl
4-[2-fluoro-5-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 97.053(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4918(3)
_cell_length_b                   27.8140(11)
_cell_length_c                   10.2023(4)
_cell_measurement_reflns_used    8405
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.49
_cell_volume                     2109.84(15)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2018)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2018)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2018)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21749
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.286
_diffrn_reflns_theta_min         2.488
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5221
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0440P)^2^+1.2617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                3801
_reflns_number_total             5221
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2062sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2109.84(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312158
_shelx_hkl_checksum              24924
_shelx_res_checksum              46666
_cod_database_fobs_code 2312158