(<i>S</i>)-(+)-1-(1-Naphthyl)-1-(2-thienylmethylene)ethylamine
Espinosa Leija, Armando; Hernández, Guadalupe; Portillo, Roberto; Gutiérrez, René; Bernès, Sylvain; Acta Crystallographica Section E 65 (2009) o1651–; doi:10.1107/S1600536809022375

data_2222492
_publ_section_title
;
 (<i>S</i>)-(+)-1-(1-Naphthyl)-1-(2-thienylmethylene)ethylamine
;
_journal_coeditor_code           WN2331
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1651
_journal_paper_doi               10.1107/S1600536809022375
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C17 H15 N S'
_chemical_formula_moiety         'C17 H15 N S'
_chemical_formula_sum            'C17 H15 N S'
_chemical_formula_weight         265.36
_chemical_melting_point          345
_chemical_name_systematic
;
(<i>S</i>)-(+)-1-(1-Naphthyl)-1-(2-thienylmethylene)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
_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            4
_cell_length_a                   5.5274(14)
_cell_length_b                   7.990(2)
_cell_length_c                   31.517(8)
_cell_measurement_reflns_used    68
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      11.50
_cell_measurement_theta_min      4.90
_cell_volume                     1391.9(6)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0506
_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       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            4462
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        1.82
_diffrn_standards_interval_count 48
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.393
_refine_ls_abs_structure_details 'Flack (1983), 946 Friedel pairs'
_refine_ls_abs_structure_Flack   0.2(2)
_refine_ls_extinction_coef       0.046(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.564
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.564
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0587
_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^)+(0.05P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                1280
_reflns_number_total             2446
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2331.cif
_cod_data_source_block           I
_cod_original_cell_volume        1392.0(6)
_cod_database_code               2222492
_cod_database_fobs_code          2222492