(<i>Z</i>)-<i>N</i>-<i>tert</i>-Butyl-2-(4-methoxyanilino)-<i>N</i>'-(4-methoxyphenyl)-2-phenylacetimidamide
Roberts, Sue A.; Saha, Biswajit; Frett, Brendan; Li, Hong-Yu; Acta Crystallographica Section E 69 (2013) o902–; doi:10.1107/S1600536813012877

data_2237979
_publ_section_title
;
 (<i>Z</i>)-<i>N</i>-<i>tert</i>-Butyl-2-(4-methoxyanilino)-<i>N</i>'-(4-methoxyphenyl)-2-phenylacetimidamide
;
_journal_coeditor_code           PK2477
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o902
_journal_paper_doi               10.1107/S1600536813012877
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C26 H31 N3 O2'
_chemical_formula_moiety         'C26 H31 N3 O2'
_chemical_formula_sum            'C26 H31 N3 O2'
_chemical_formula_weight         417.54
_chemical_name_systematic
(<i>Z</i>)-<i>N</i>-<i>tert</i>-Butyl-2-(4-methoxyanilino)-<i>N</i>'-(4-methoxyphenyl)-2-phenylacetimidamide
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                80.982(4)
_cell_angle_beta                 85.152(4)
_cell_angle_gamma                80.270(4)
_cell_formula_units_Z            2
_cell_length_a                   10.0804(17)
_cell_length_b                   10.5784(17)
_cell_length_c                   11.1573(18)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.7720
_cell_measurement_theta_min      2.8462
_cell_volume                     1156.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32612
_diffrn_reflns_theta_full        29.87
_diffrn_reflns_theta_max         29.87
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0397P)^2^+0.6486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                5476
_reflns_number_total             6607
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2477.cif
_cod_data_source_block           I
_cod_database_code               2237979
_cod_database_fobs_code          2237979