Crystal structure of <i>N</i>-[(<i>E</i>)-(1,3-benzodioxol-5-yl)methylidene]-4-chloroaniline
García-Merinos, J. Pablo; López, Yliana; González-Campos, J. Betzabe; Aviña-Verduzco, Judit A.; Río, Rosa E. del; Santillan, Rosa; Acta Crystallographica Section E 70 (2014) o1195–o1196; doi:10.1107/S1600536814022892

data_2240120
_publ_section_title
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 Crystal structure of
 <i>N</i>-[(<i>E</i>)-(1,3-benzodioxol-5-yl)methylidene]-4-chloroaniline
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_journal_coeditor_code           HB7302
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1195
_journal_page_last               o1196
_journal_paper_doi               10.1107/S1600536814022892
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C14 H10 Cl N O2'
_chemical_formula_moiety         'C14 H10 Cl N O2'
_chemical_formula_sum            'C14 H10 Cl N O2'
_chemical_formula_weight         259.69
_chemical_melting_point          347(2)
_chemical_name_systematic
;
<i>N</i>-[(<i>E</i>)-(1,3-Benzodioxol-5-yl)methylidene]-4-chloroaniline
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.0014(4)
_cell_length_b                   13.9015(16)
_cell_length_c                   28.867(3)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.93
_cell_volume                     2408.3(4)
_computing_cell_refinement
;
HKL Scalepack (Otwinowski & Minor 1997)
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_computing_data_collection
;
COLLECT (Nonius, 1999)
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_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.843
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0792
_diffrn_reflns_av_sigmaI/netI    0.1956
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            5318
_diffrn_reflns_theta_full        27.72
_diffrn_reflns_theta_max         27.72
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  0.9757
_exptl_absorpt_correction_T_min  0.9436
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.2010
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0356P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                882
_reflns_number_total             2377
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7302sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Balancing the opening and closing italics markup tags ("<i>", "</i>")
 in the _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2017-03-30
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_cod_database_code               2240120
_cod_database_fobs_code          2240120