(<i>E</i>)-<i>N</i>-(2,4-Dimethoxybenzylidene)-4-ethoxyaniline
Fejfarová, Karla; Khalaji, Aliakbar Dehno; Dušek, Michal; Acta Crystallographica Section E 66 (2010) o2874–; doi:10.1107/S1600536810041759

data_2227570
_publ_section_title
;
 (<i>E</i>)-<i>N</i>-(2,4-Dimethoxybenzylidene)-4-ethoxyaniline
;
_journal_coeditor_code           HB5685
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2874
_journal_paper_doi               10.1107/S1600536810041759
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H19 N1 O3'
_chemical_formula_moiety         'C17 H19 N1 O3'
_chemical_formula_sum            'C17 H19 N O3'
_chemical_formula_weight         285.3
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>-(2,4-Dimethoxybenzylidene)-4-ethoxyaniline
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90.9091(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.45360(10)
_cell_length_b                   9.6531(2)
_cell_length_c                   18.0561(3)
_cell_measurement_reflns_used    13339
_cell_measurement_temperature    120
_cell_measurement_theta_max      66.43
_cell_measurement_theta_min      4.58
_cell_volume                     1473.25(4)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2007)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2007)'
_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 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with Atlas (Gemini ultra
Cu) detector
;
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0064
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18522
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlis Pro
(Oxford diffraction, 2009). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        66.55
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         4.91
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2009),
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.98
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    76
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2543
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.0126
_refine_ls_shift/su_mean         0.0012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                2259
_reflns_number_total             2543
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            hb5685.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C17 H19 N1 O3'
_cod_database_code               2227570
_cod_database_fobs_code          2227570