(3,5-Di-<i>tert</i>-butyl-2-ethoxybenzylidene)[2-(3,5-di-<i>tert</i>-butyl-1<i>H</i>-pyrazol-1-yl)ethyl]amine
Spencer, Lara C.; Guzei, Ilia A.; Ainooson, Michael K.; Darkwa, James; Acta Crystallographica Section E 68 (2012) o2515–o2516; doi:10.1107/S160053681203231X

data_2235739
_publ_section_title
;
 (3,5-Di-<i>tert</i>-butyl-2-ethoxybenzylidene)[2-(3,5-di-<i>tert</i>-butyl-1<i>H</i>-pyrazol-1-yl)ethyl]amine
;
_journal_coeditor_code           BH2447
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2515
_journal_page_last               o2516
_journal_paper_doi               10.1107/S160053681203231X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C30 H49 N3 O'
_chemical_formula_moiety         'C30 H49 N3 O'
_chemical_formula_sum            'C30 H49 N3 O'
_chemical_formula_weight         467.72
_chemical_name_systematic
;
(3,5-Di-<i>tert</i>-butyl-2-ethoxybenzylidene)[2-(3,5-di-<i>tert</i>-
butyl-1<i>H</i>-pyrazol-1-yl)ethyl]amine
;
_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
_cell_angle_alpha                78.452(2)
_cell_angle_beta                 82.775(2)
_cell_angle_gamma                79.146(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9220(3)
_cell_length_b                   11.6071(4)
_cell_length_c                   12.0283(4)
_cell_measurement_reflns_used    3414
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.8836
_cell_measurement_theta_min      3.7666
_cell_volume                     1461.11(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008, publCIF (Westrip, 2010) and modiCIFer
(Guzei, 2007)
;
_computing_structure_refinement
'SHELXTL (Sheldrick, 2008) and FCF_filter (Guzei, 2007)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '0.50\% \w and 0.5 \% \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_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            25868
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         69.36
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.9575
_exptl_absorpt_correction_T_min  0.9440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.0500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                3560
_reflns_number_total             5197
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2447.cif
_cod_data_source_block           I
_cod_database_code               2235739
_cod_database_fobs_code          2235739