(+)-(<i>S</i>)-<i>N</i>-[(1-Benzothiophen-2-yl)methylidene]-1-(naphthalen-1-yl)ethylamine
Hernández-Téllez, Guadalupe; Portillo-Moreno, Oscar; Gutiérrez, René; Rios-Merino, Francisco J.; Mendoza, Angel; Acta Crystallographica Section E 69 (2013) o1480–; doi:10.1107/S1600536813023611

data_2238474
_publ_section_title
;
 (+)-(<i>S</i>)-<i>N</i>-[(1-Benzothiophen-2-yl)methylidene]-1-(naphthalen-1-yl)ethylamine
;
_journal_coeditor_code           BT6929
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1480
_journal_paper_doi               10.1107/S1600536813023611
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C21 H17 N S'
_chemical_formula_moiety         'C21 H17 N S'
_chemical_formula_sum            'C21 H17 N S'
_chemical_formula_weight         315.42
_chemical_name_systematic
(+)-(<i>S</i>)-<i>N</i>-[(1-Benzothiophen-2-yl)methylidene]-1-(naphthalen-1-yl)ethylamine
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6423(3)
_cell_length_b                   8.0808(4)
_cell_length_c                   36.3864(19)
_cell_measurement_reflns_used    2302
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      73.663
_cell_measurement_theta_min      4.832
_cell_volume                     1659.01(15)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_molecular_graphics    'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.5564
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur (Atlas, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            8690
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.046
_diffrn_reflns_theta_min         4.862
_exptl_absorpt_coefficient_mu    1.698
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.66445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.9285
_exptl_crystal_size_mid          0.1727
_exptl_crystal_size_min          0.061
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.179
_refine_ls_abs_structure_details
;
Flack parameter determined using 839 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons & Flack (2004)
;
_refine_ls_abs_structure_Flack   0.021(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0363P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                2417
_reflns_number_total             2844
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6929.cif
_cod_data_source_block           I
_cod_database_code               2238474
_cod_database_fobs_code          2238474