4-[(<i>E</i>)-(4-Ethoxyphenyl)iminomethyl]phenol
Khalaji, Aliakbar Dehno; Fejfarová, Karla; Dušek, Michal; Acta Crystallographica Section E 68 (2012) o2646–; doi:10.1107/S1600536812034253

data_2236103
_publ_section_title
;
 4-[(<i>E</i>)-(4-Ethoxyphenyl)iminomethyl]phenol
;
_journal_coeditor_code           BT5991
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2646
_journal_paper_doi               10.1107/S1600536812034253
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H15 N1 O2'
_chemical_formula_moiety         'C15 H15 N1 O2'
_chemical_formula_sum            'C15 H15 N O2'
_chemical_formula_weight         241.3
_chemical_name_systematic
;
4-[(<i>E</i>)-(4-Ethoxyphenyl)iminomethyl]phenol
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.9155(2)
_cell_length_b                   9.4056(2)
_cell_length_c                   25.0422(5)
_cell_measurement_reflns_used    14821
_cell_measurement_temperature    120
_cell_measurement_theta_max      61.05
_cell_measurement_theta_min      3.53
_cell_volume                     2571.00(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
;
Agilent Xcalibur diffractometer with an Atlas (Gemini ultra Cu) detector
;
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_sigmaI/netI    0.0085
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22644
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlis PRO
(Agilent, 2011). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        61.14
_diffrn_reflns_theta_max         61.14
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.2463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.536
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.11
_refine_diff_density_min         -0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.71
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    57
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1978
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.0057
_refine_ls_shift/su_mean         0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0025000002I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                1780
_reflns_number_total             1978
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bt5991.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C15 H15 N1 O2'
_cod_database_code               2236103
_cod_database_fobs_code          2236103