4-[(<i>E</i>)-3-(4-Methylphenyl)-3-oxoprop-1-en-1-yl]benzonitrile
Arunkumar, Dandavathi; Samshuddin, Seranthimata; Ansar, Mhammed; Mague, Joel T.; Ramli, Youssef; IUCrData 5 (2020) x200800–; doi:10.1107/S2414314620008007

data_1558437
_publ_section_title
;
 4-[(<i>E</i>)-3-(4-Methylphenyl)-3-oxoprop-1-en-1-yl]benzonitrile
;
_journal_coeditor_code           VM4044
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x200800
_journal_paper_doi               10.1107/S2414314620008007
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C17 H13 N O'
_chemical_formula_moiety         'C17 H13 N O'
_chemical_formula_sum            'C17 H13 N O'
_chemical_formula_weight         247.28
_chemical_name_systematic
;
4-[(<i>E</i>)-3-(4-Methylphenyl)-3-oxoprop-1-en-1-yl]benzonitrile
;
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                102.195(2)
_cell_angle_beta                 90.649(2)
_cell_angle_gamma                90.454(2)
_cell_formula_units_Z            2
_cell_length_a                   5.8686(2)
_cell_length_b                   7.4955(3)
_cell_length_c                   15.2792(5)
_cell_measurement_reflns_used    3797
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.316
_cell_measurement_theta_min      2.959
_cell_volume                     656.86(4)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT/5</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4923
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         72.356
_diffrn_reflns_theta_min         2.959
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.218
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.204
_refine_ls_extinction_coef       0.045(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL 2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0593
_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^)+(0.1069P)^2^+0.0967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.1880
_reflns_number_gt                2010
_reflns_number_total             2432
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4044sup1.cif
_cod_data_source_block           I
_cod_database_code               1558437
_cod_database_fobs_code          1558437
_shelx_estimated_absorpt_t_min   0.849
_shelx_estimated_absorpt_t_max   0.878
_shelx_hkl_checksum              39896
_shelx_res_checksum              85384