(<i>E</i>)-2-{[4-(Dimethylamino)benzylidene]amino}-5-nitrophenol
Hijji, Yousef; Butcher, Ray J.; Jasinski, Jerry P.; Acta Crystallographica Section E 70 (2014) o598–o599; doi:10.1107/S160053681400871X

data_2239487
_publ_section_title
;
 (<i>E</i>)-2-{[4-(Dimethylamino)benzylidene]amino}-5-nitrophenol
;
_journal_coeditor_code           SU2709
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o598
_journal_page_last               o599
_journal_paper_doi               10.1107/S160053681400871X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C15 H15 N3 O3'
_chemical_formula_moiety         'C15 H15 N3 O3'
_chemical_formula_sum            'C15 H15 N3 O3'
_chemical_formula_weight         285.30
_chemical_name_systematic
;
(<i>E</i>)-2-{[4-(Dimethylamino)benzylidene]amino}-5-nitrophenol
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                108.038(5)
_cell_angle_beta                 91.258(4)
_cell_angle_gamma                96.033(4)
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_cell_length_b                   14.3844(8)
_cell_length_c                   15.8516(9)
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_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.2850
_cell_measurement_theta_min      5.0240
_cell_volume                     1322.39(13)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
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_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9056
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         74.206
_diffrn_reflns_theta_min         5.025
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description
;
block
;
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.32
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_refine_diff_density_max         0.320
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0805P)^2^+0.1015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                7791
_reflns_number_total             9056
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2709sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1322.37(13)
_cod_database_code               2239487
_cod_database_fobs_code          2239487
_shelx_hkl_checksum              31381
_shelx_res_checksum              66576
_shelxl_version_number           .2013