4,4'-Dimethoxy-2,2'-[methylazanediylbis(methylene)]diphenol
Veranitisagul, Chatchai; Kaewvilai, Attaphon; Duangthongyou, Tanwawan; Koonsaeng, Nattamon; Laobuthee, Apirat; Acta Crystallographica Section E 68 (2012) o2139–; doi:10.1107/S1600536812026694

data_2235557
_publ_section_title
;
 4,4'-Dimethoxy-2,2'-[methylazanediylbis(methylene)]diphenol
;
_journal_coeditor_code           NC2280
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2139
_journal_paper_doi               10.1107/S1600536812026694
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H21 N O4'
_chemical_formula_moiety         'C17 H21 N O4'
_chemical_formula_sum            'C17 H21 N O4'
_chemical_formula_weight         303.35
_chemical_name_common
;
<i>N</i>,<i>N</i>-bis(5-methoxy-2-hydroxybenzyl)methylamine
;
_chemical_name_systematic
;
4,4'-Dimethoxy-2,2'-[methylazanediylbis(methylene)]diphenol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.340(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3384(9)
_cell_length_b                   8.5634(5)
_cell_length_c                   14.1021(8)
_cell_measurement_reflns_used    3446
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.79
_cell_volume                     1589.42(17)
_computing_cell_refinement       'XSCANS (Siemens, 1992)'
_computing_data_collection       'XSCANS (Siemens, 1992)'
_computing_data_reduction        'XSCANS (Siemens, 1992)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8022
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 3
_diffrn_standards_interval_time  120
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.540
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0949P)^2^+0.2159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                2711
_reflns_number_total             3649
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nc2280.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235557
_cod_database_fobs_code          2235557