<i>N</i>-(2,6-Diisopropylphenyl)-6-[(2,6-diisopropylphenyl)(methacryloyl)aminocarbonyl]pyridine-2-carboximidoyl chloride
Aydın, Aslıhan; Dinçer, Muharrem; Dayan, Osman; Çetinkaya, Bekir; Acta Crystallographica Section E 63 (2007) o4538–o4538; doi:10.1107/S1600536807053901

data_2216710
_publ_section_title
;<i>N</i>-(2,6-Diisopropylphenyl)-6-[(2,6-diisopropylphenyl)(methacryloyl)aminocarbonyl]pyridine-2-carboximidoyl
 chloride
;
_journal_coeditor_code           OM2180
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4538
_journal_page_last               o4538
_journal_paper_doi               10.1107/S1600536807053901
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C35 H42 Cl N3 O2'
_chemical_formula_moiety         'C35 H42 Cl N3 O2'
_chemical_formula_sum            'C35 H42 Cl N3 O2'
_chemical_formula_weight         572.17
_chemical_name_systematic
;N-(2,6-Diisopropylphenyl)-6-[(2,6-
diisopropylphenyl)(methacryloyl)aminocarbonyl]pyridine-2-carboximidoyl
 chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.391(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4568(3)
_cell_length_b                   14.6356(7)
_cell_length_c                   24.0095(8)
_cell_measurement_reflns_used    35523
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      1.39
_cell_volume                     3322.1(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1266
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52993
_diffrn_reflns_theta_full        27.26
_diffrn_reflns_theta_max         27.26
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.9601
_exptl_absorpt_correction_T_min  0.9168
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.295
_refine_ls_extinction_coef       0.0076(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         7398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0692P)^2^+0.1358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                4940
_reflns_number_total             7398
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2180.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216710
_cod_database_fobs_code          2216710