2-{1-[(2-Amino-4,5-dimethylphenyl)imino]ethyl}phenol
Corden, J. P.; Bishop, P. R.; Errington, W.; Wallbridge, M. G. H.; Acta Crystallographica Section C 52 (1996) 2777–2779; doi:10.1107/S0108270196007159

data_2005603
_publ_section_title
;
 2-{1-[(2-Amino-4,5-dimethylphenyl)imino]ethyl}phenol
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2777
_journal_page_last               2779
_journal_paper_doi               10.1107/S0108270196007159
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C16 H18 N2 O'
_chemical_formula_moiety         'C16 H18 N2 O'
_chemical_formula_sum            'C16 H18 N2 O'
_chemical_formula_weight         254.32
_chemical_name_systematic
;
 2-[1-[(4,5-dimethyl-2-aminophenyl)imino]ethyl]phenol
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.728(2)
_cell_length_b                   7.940(7)
_cell_length_c                   25.085(9)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.69
_cell_volume                     1340.0(13)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1992)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device
'Delft Instruments FAST TV area detector diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5958
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.69
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.164
_refine_ls_abs_structure_details 'Flack (1983) parameter = -0.4(17)'
_refine_ls_abs_structure_Flack   -0.4(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.058
_refine_ls_goodness_of_fit_obs   1.127
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2105
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.406
_refine_ls_restrained_S_obs      1.126
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_obs          0.0382
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0371P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1122
_refine_ls_wR_factor_obs         0.0831
_reflns_number_observed          1822
_reflns_number_total             2108
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1102.cif
_cod_data_source_block           phil
_cod_database_code               2005603