5-(Diethylamino)-2-[(<i>Z</i>)-(1-naphthylimino)methyl]phenol
Jasinski, Jerry P.; Butcher, Ray J.; Narayana, B.; Swamy, M. T.; Yathirajan, H. S.; Acta Crystallographica Section E 63 (2007) o4588–o4589; doi:10.1107/S1600536807053135

data_2216274
_publ_section_title
;
 5-(Diethylamino)-2-[(<i>Z</i>)-(1-naphthylimino)methyl]phenol
;
_journal_coeditor_code           BT2558
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4588
_journal_page_last               o4589
_journal_paper_doi               10.1107/S1600536807053135
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H22 N2 O'
_chemical_formula_moiety         'C21 H22 N2 O'
_chemical_formula_sum            'C21 H22 N2 O'
_chemical_formula_weight         318.41
_chemical_name_systematic
;
5-(Diethylamino)-2-[(Z)-(1-naphthylimino)methyl]phenol
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.951(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5329(5)
_cell_length_b                   14.60400(10)
_cell_length_c                   7.9904(5)
_cell_measurement_reflns_used    3058
_cell_measurement_temperature    296
_cell_measurement_theta_max      32.4506
_cell_measurement_theta_min      4.8178
_cell_volume                     874.29(8)
_computing_cell_refinement       '<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_data_collection       '<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_data_reduction        '<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Bruker, 2000)'
_computing_publication_material  '<i>SHELXTL</i> (Bruker, 2000)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 1997)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.022
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8501
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.52
_diffrn_reflns_theta_min         4.82
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.223
_refine_ls_abs_structure_details ' '
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3003
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0765P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                1651
_reflns_number_total             3003
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2558.cif
_cod_data_source_block           I
_cod_original_cell_volume        874.29(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2216274
_cod_database_fobs_code          2216274