Structural, Hirshfeld surface and three-dimensional inter-action-energy studies of 1,3,5-triethyl 2-amino-3,5-di-cyano-4,6-bis-(4-fluoro-phen-yl)cyclo-hex-1-ene-1,3,5-tri-carboxyl-ate.
Chandana, S. N.; Ganesha, D. P.; Sreenatha, N. R.; Harisha, A. S.; Lakshminarayana, B. N.; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 446–450; doi:10.1107/S2056989023003134

data_2022748
_publ_section_title
;
 Structural, Hirshfeld surface and three-dimensional inter-action-energy
 studies of 1,3,5-triethyl
 2-amino-3,5-di-cyano-4,6-bis-(4-fluoro-phen-yl)cyclo-hex-1-ene-1,3,5-tri-carboxyl-ate.
;
_journal_coeditor_code           EX2065
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              446
_journal_page_last               450
_journal_paper_doi               10.1107/S2056989023003134
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C29 H27 F2 N3 O6'
_chemical_formula_moiety         'C29 H27 F2 N3 O6'
_chemical_formula_sum            'C29 H27 F2 N3 O6'
_chemical_formula_weight         551.53
_chemical_name_common
'Triethyl 5'-amino-2',4'-dicyano-4,4''-difluoro-1',2',3',4'-tetrahydro-[1,1':3',1''-terphenyl]-2',4',6'-tricarboxylate'
_chemical_name_systematic
;
1,3,5-Triethyl
2-amino-3,5-dicyano-4,6-bis(4-fluorophenyl)cyclohex-1-ene-1,3,5-tricarboxylate
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 100.008(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0884(11)
_cell_length_b                   17.0492(16)
_cell_length_c                   13.5966(11)
_cell_measurement_reflns_used    3477
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.9
_cell_volume                     2759.6(4)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX3 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXIII PHOTON II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1409
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            52965
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.939
_diffrn_source                   'fine focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         4869
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0874
_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^)+(0.0950P)^2^+2.1236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2142
_reflns_number_gt                3477
_reflns_number_total             4869
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2065sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022748.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022748
_cod_database_fobs_code          2022748
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.996
_shelx_hkl_checksum              93719
_shelx_res_checksum              82521