2-(1-Hexyl-2-oxo-2,3-dihydro-1<i>H</i>-indol-3-ylidene)propanedinitrile
Rayni, Ibtissam; El Bakri, Youness; Sebhaoui, Jihad; El Bourakadi, Khadija; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 2 (2017) x170706–; doi:10.1107/S2414314617007064

data_1546651
_publ_section_title
;
 2-(1-Hexyl-2-oxo-2,3-dihydro-1<i>H</i>-indol-3-ylidene)propanedinitrile
;
_journal_coeditor_code           SJ4112
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x170706
_journal_paper_doi               10.1107/S2414314617007064
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C17 H17 N3 O'
_chemical_formula_moiety         'C17 H17 N3 O'
_chemical_formula_sum            'C17 H17 N3 O'
_chemical_formula_weight         279.33
_chemical_name_systematic
;
2-(1-Hexyl-2-oxo-2,3-dihydro-1<i>H</i>-indol-3-ylidene)propanedinitrile
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0350(5)
_cell_length_b                   24.5052(9)
_cell_length_c                   4.9909(2)
_cell_measurement_reflns_used    9234
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      72.6353
_cell_measurement_theta_min      3.6074
_cell_volume                     1471.92(10)
_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>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_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  0.0501
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            10951
_diffrn_reflns_theta_full        72.650
_diffrn_reflns_theta_max         72.682
_diffrn_reflns_theta_min         3.607
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2456
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0724P)^2^+0.2296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                2293
_reflns_number_total             2456
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4112sup1.cif
_cod_data_source_block           I
_cod_database_code               1546651
_cod_database_fobs_code          1546651
_shelx_estimated_absorpt_t_min   0.825
_shelx_estimated_absorpt_t_max   0.983
_shelx_hkl_checksum              91096
_shelx_res_checksum              63255