(<i>Z</i>)-<i>N</i>-(2,6-Diisopropylphenyl)-4-nitrobenzimidoyl chloride
El-Hiti, Gamal A.; Smith, Keith; Jones, Dyfyr Heulyn; Masmali, Ali; Kariuki, Benson M.; Acta Crystallographica Section E 69 (2013) o1384–; doi:10.1107/S1600536813020862

data_2238509
_publ_section_title
;
 (<i>Z</i>)-<i>N</i>-(2,6-Diisopropylphenyl)-4-nitrobenzimidoyl chloride
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1384
_journal_paper_doi               10.1107/S1600536813020862
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C19 H21 Cl N2 O2'
_chemical_formula_moiety         'C19 H21 Cl N2 O2'
_chemical_formula_sum            'C19 H21 Cl N2 O2'
_chemical_formula_weight         344.83
_chemical_name_systematic
;
(<i>Z</i>)-<i>N</i>-(2,6-Diisopropylphenyl)-4-nitrobenzimidoyl chloride
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.568(2)
_cell_angle_beta                 85.411(2)
_cell_angle_gamma                74.145(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2988(4)
_cell_length_b                   10.4667(3)
_cell_length_c                   10.9665(3)
_cell_measurement_reflns_used    3108
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.84
_cell_volume                     887.33(6)
_computing_cell_refinement
'<i>DENZO</i>/<i>SCALEPACK</i> (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'<i>DENZO</i>/<i>SCALEPACK</i> (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-99 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6021
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  0.9665
_exptl_absorpt_correction_T_min  0.9243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>DENZO</i>/<i>SCALEPACK</i>; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.412
_refine_ls_extinction_coef       0.094(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0765P)^2^+0.5890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1732
_reflns_number_gt                3108
_reflns_number_total             4232
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5293.cif
_cod_data_source_block           I
_cod_database_code               2238509
_cod_database_fobs_code          2238509