3-(<i>p</i>-Tolyliminomethyl)-1,1'-binaphthol ethanol solvate
Wei Wu; Xiao-Qing Qian; Lin-Zhi Zhong; Kun Wang; Rui-Xiang Li; Acta Crystallographica Section E 63 (2007) o3492–o3492; doi:10.1107/S1600536807031832

data_2214640
_publ_section_title
;
 3-(<i>p</i>-Tolyliminomethyl)-1,1'-binaphthol ethanol solvate
;
_journal_coeditor_code           FL2134
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3492
_journal_page_last               o3492
_journal_paper_doi               10.1107/S1600536807031832
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C28 H21 N O2, C2 H6 O'
_chemical_formula_moiety         'C28 H21 N O2, C2 H6 O'
_chemical_formula_sum            'C30 H27 N O3'
_chemical_formula_weight         449.53
_chemical_name_systematic
;
3-(p-Tolyliminomethyl)-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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.17(2)
_cell_angle_beta                 83.82(3)
_cell_angle_gamma                82.89(3)
_cell_formula_units_Z            2
_cell_length_a                   10.540(5)
_cell_length_b                   10.740(3)
_cell_length_c                   10.779(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      9.06
_cell_measurement_theta_min      4.79
_cell_volume                     1194.4(7)
_computing_cell_refinement       DIFRAC
_computing_data_collection       'DIFRAC (Gabe & White, 1993)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury
(Version 1.2; Bruno <i>et al.</i>,  2002)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0098
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4426
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        3.23
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1508
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\\s\^2\^(Fo\^2\^)+(0.1107P)\^2\^] where P=(Fo\^2\^+2Fc\^2\^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1878
_reflns_number_gt                2054
_reflns_number_total             4391
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2134.cif
_cod_data_source_block           I
_cod_original_cell_volume        1194.4(8)
_cod_database_code               2214640
_cod_database_fobs_code          2214640