3-(<i>tert</i>-Butyliminomethyl)-1,1'-binaphthol ethanol solvate
Xiao-Yan Ma; Lin-Zhi Zhong; Wei Wu; Kun Wang; Rui-Xiang Li; Acta Crystallographica Section E 63 (2007) o4288–o4288; doi:10.1107/S1600536807047435

data_2216085
_publ_section_title
;
 3-(<i>tert</i>-Butyliminomethyl)-1,1'-binaphthol ethanol solvate
;
_journal_coeditor_code           PK2049
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4288
_journal_page_last               o4288
_journal_paper_doi               10.1107/S1600536807047435
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H23 N O2 , C2 H6 O'
_chemical_formula_moiety         'C25 H23 N O2 , C2 H6 O'
_chemical_formula_sum            'C27 H29 N O3'
_chemical_formula_weight         415.51
_chemical_name_systematic
;
3-(tert-Butyliminomethyl)-1,1'-binaphthol ethanol solvate
;
_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           SHELXL97
_cell_angle_alpha                74.27(3)
_cell_angle_beta                 63.15(3)
_cell_angle_gamma                81.66(3)
_cell_formula_units_Z            2
_cell_length_a                   10.538(2)
_cell_length_b                   10.883(2)
_cell_length_c                   11.628(2)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      7.42
_cell_measurement_theta_min      4.55
_cell_volume                     1144.8(5)
_computing_cell_refinement       'DIFRAC (Gabe & White, 1993)'
_computing_data_collection       'DIFRAC (Gabe & White, 1993)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2005)'
_computing_publication_material  'SHELXTL (Bruker, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0072
_diffrn_reflns_av_sigmaI/netI    0.1104
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4249
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0.86
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.161
_refine_ls_extinction_coef       0.0106(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.202
_refine_ls_R_factor_gt           0.060
_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^)+(0.04P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.107
_refine_ls_wR_factor_ref         0.128
_reflns_number_gt                1591
_reflns_number_total             4243
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2049.cif
_cod_data_source_block           I
_cod_database_code               2216085
_cod_database_fobs_code          2216085