6,6-Diisopropyl-3,3'-dimethyl-2,2'-azinodiphenol
Butcher, Ray J.; Bendre, Ratna S.; Kuwar, Anil S.; Acta Crystallographica Section E 63 (2007) o3360–o3360; doi:10.1107/S1600536807031339

data_2214705
_publ_section_title
;
 6,6-Diisopropyl-3,3'-dimethyl-2,2'-azinodiphenol
;
_journal_coeditor_code           HG2250
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3360
_journal_page_last               o3360
_journal_paper_doi               10.1107/S1600536807031339
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H28 N2 O2'
_chemical_formula_moiety         'C22 H28 N2 O2'
_chemical_formula_sum            'C22 H28 N2 O2'
_chemical_formula_weight         352.46
_chemical_name_systematic
;
6,6-Diisopropyl-3,3'-dimethyl-2,2'-azinodiphenol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.763(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.925(2)
_cell_length_b                   6.0622(12)
_cell_length_c                   14.152(2)
_cell_measurement_reflns_used    65
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      3.15
_cell_volume                     1011.1(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1958
_diffrn_reflns_theta_full        68.96
_diffrn_reflns_theta_max         68.96
_diffrn_reflns_theta_min         7.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.7580
_exptl_absorpt_correction_T_min  0.3301
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via \y scans (North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0587
_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^)+(0.0834P)^2^+0.14P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1810
_reflns_number_gt                1507
_reflns_number_total             1869
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2250.cif
_cod_data_source_block           I
_cod_original_cell_volume        1011.2(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214705
_cod_database_fobs_code          2214705