4-Hydroxy-<i>N</i>,<i>N</i>-bis(2-hydroxy-3-methoxybenzyl)aniline
Liu, Y.-F.; Xia, H.-T.; Wang, D.-Q.; Yang, S.-P.; Meng, Y.-L.; Acta Crystallographica Section E 63 (2007) o4070–o4070; doi:10.1107/S1600536807044558

data_2215334
_publ_section_title
;
 4-Hydroxy-<i>N</i>,<i>N</i>-bis(2-hydroxy-3-methoxybenzyl)aniline
;
_journal_coeditor_code           AT2396
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4070
_journal_page_last               o4070
_journal_paper_doi               10.1107/S1600536807044558
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H23 N O5'
_chemical_formula_moiety         'C22 H23 N O5'
_chemical_formula_sum            'C22 H23 N O5'
_chemical_formula_weight         381.41
_chemical_name_systematic
;
4-Hydroxy-<i>N</i>,<i>N</i>-bis(2-hydroxy-3-methoxybenzyl)aniline
;
_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                113.549(3)
_cell_angle_beta                 96.908(2)
_cell_angle_gamma                99.792(2)
_cell_formula_units_Z            4
_cell_length_a                   10.4059(19)
_cell_length_b                   13.699(2)
_cell_length_c                   15.196(2)
_cell_measurement_reflns_used    1304
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.801
_cell_measurement_theta_min      2.253
_cell_volume                     1913.9(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.1224
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10128
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_correction_T_min  0.9778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                2772
_reflns_number_total             6656
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2396.cif
_cod_data_source_block           I
_cod_original_cell_volume        1914.0(5)
_cod_database_code               2215334
_cod_database_fobs_code          2215334