(<i>R</i>)-1,1'-Binaphthalene-2,2'-diol–(<i>Z</i>)-<i>N</i>-ethylideneethanamine <i>N</i>-oxide (1/1)
Shao, Bo; Wang, Hai-Bin; Acta Crystallographica Section E 68 (2012) o948–; doi:10.1107/S1600536812007477

data_2234274
_publ_section_title
;
 (<i>R</i>)-1,1'-Binaphthalene-2,2'-diol--(<i>Z</i>)-<i>N</i>-ethylideneethanamine
 <i>N</i>-oxide (1/1)
;
_journal_coeditor_code           IS5033
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o948
_journal_paper_doi               10.1107/S1600536812007477
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C4 H9 N O, C20 H14 O2'
_chemical_formula_moiety         'C4 H9 N O, C20 H14 O2'
_chemical_formula_sum            'C24 H23 N O3'
_chemical_formula_weight         373.43
_chemical_name_common
;
(<i>R</i>)-1,1'-Binaphthalene-2,2'-diol--
(<i>Z</i>)-<i>N</i>-ethylethanimine <i>N</i>-oxide (1/1)
;
_chemical_name_systematic
;
(<i>R</i>)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol--
(<i>Z</i>)-<i>N</i>-ethylethanimine <i>N</i>-oxide (1/1)
;
_space_group_IT_number           144
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   8.9579(6)
_cell_length_b                   8.9579(6)
_cell_length_c                   21.187(3)
_cell_measurement_reflns_used    1360
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      16.61
_cell_measurement_theta_min      2.35
_cell_volume                     1472.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7771
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             594.0
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         1732
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0471P)^2^+0.4671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                1662
_reflns_number_total             1732
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is5033.cif
_cod_data_source_block           I
_cod_original_cell_volume        1472.4(2)
_cod_database_code               2234274
_cod_database_fobs_code          2234274