Ethyl 2-cyano-2-{(<i>Z</i>)-2-[2,2-dicyano-1-(4-methylphenyl)ethyl]cyclohexylidene}acetate
Sivapriya, S.; Priyanka, S.; Gopalakrishnan, M.; Manikandan, H.; Selvanayagam, S.; IUCrData 6 (2021) x210500–; doi:10.1107/S2414314621005009

data_1562564
_publ_section_title
;
 Ethyl
 2-cyano-2-{(<i>Z</i>)-2-[2,2-dicyano-1-(4-methylphenyl)ethyl]cyclohexylidene}acetate
;
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x210500
_journal_paper_doi               10.1107/S2414314621005009
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          'C22 H23 N3 O2'
_chemical_formula_moiety         'C22 H23 N3 O2'
_chemical_formula_sum            'C22 H23 N3 O2'
_chemical_formula_weight         361.43
_chemical_name_systematic
'Ethyl 2-cyano-2-{(<i>Z</i>)-2-[2,2-dicyano-1-(4-methylphenyl)ethyl]cyclohexylidene}acetate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                91.2400(10)
_cell_angle_beta                 95.0720(10)
_cell_angle_gamma                92.1020(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4465(3)
_cell_length_b                   10.2960(4)
_cell_length_c                   12.1699(4)
_cell_measurement_reflns_used    18428
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.8
_cell_volume                     1053.17(7)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2020)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015) and PLATON (Spek, 2020)
;
_computing_structure_refinement  '<i>SHELXL2018/3</i> (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28133
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.028
_diffrn_reflns_theta_min         2.629
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         6098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0636
_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^)+(0.1037P)^2^+0.3202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.2105
_reflns_number_gt                4212
_reflns_number_total             6098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4111sup1.cif
_cod_data_source_block           I
_cod_database_code               1562564
_cod_database_fobs_code          1562564
_shelx_hkl_checksum              51597
_shelx_res_checksum              73543