2-[(4-Hexyloxyphenyl)iminomethyl]benzene-1,4-diol
Herrera, Ana M.; Bernès, Sylvain; López, Delia; Acta Crystallographica Section E 63 (2007) o3853–o3853; doi:10.1107/S1600536807040408

data_2215313
_publ_section_title
;
 2-[(4-Hexyloxyphenyl)iminomethyl]benzene-1,4-diol
;
_journal_coeditor_code           ZL2051
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3853
_journal_page_last               o3853
_journal_paper_doi               10.1107/S1600536807040408
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H23 N O3'
_chemical_formula_moiety         'C19 H23 N O3'
_chemical_formula_sum            'C19 H23 N O3'
_chemical_formula_weight         313.38
_chemical_melting_point          389
_chemical_name_systematic
;
2-[(4-Hexyloxyphenyl)iminomethyl]benzene-1,4-diol
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-Plus
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.5559(10)
_cell_length_b                   12.3351(15)
_cell_length_c                   36.597(4)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12.21
_cell_measurement_theta_min      3.85
_cell_volume                     3410.9(7)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics
;
SHELXTL-Plus (Sheldrick, 1998) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'SHELXTL-Plus (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1998)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            3894
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.54
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_refine_diff_density_max         0.222
_refine_diff_density_min         -0.178
_refine_ls_extinction_coef       0.0027(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL-Plus (Sheldrick, 1998)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0794P)^2^+0.2325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                1762
_reflns_number_total             2996
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2051.cif
_cod_data_source_block           I
_cod_original_cell_volume        3411.0(7)
_cod_database_code               2215313
_cod_database_fobs_code          2215313