3-Cyano-1-[4-(1,3-dithian-2-yl)butyl]-1,4,5,6-tetrahydropyridine
Hussain, Z.; Fleming, F. F.; Norman, R. E.; Chang, S.-C.; Acta Crystallographica Section C 52 (1996) 1010–1012; doi:10.1107/S010827019501345X

data_2004816
_publ_contact_author
;
Richard E. Norman
Department of Chemistry and Biochemistry
Duquesne University
Pittsburgh, PA 15282  USA
;
_publ_section_title
;
 3-Cyano-1-[4-(1,3-dithian-2-yl)butyl]-1,4,5,6-tetrahydropyridine
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1010
_journal_page_last               1012
_journal_paper_doi               10.1107/S010827019501345X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C14 H22 N2 S2'
_chemical_formula_weight         282.46
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 119.782(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.253(3)
_cell_length_b                   6.701(5)
_cell_length_c                   19.306(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      19.085
_cell_measurement_theta_min      13.725
_cell_volume                     3060(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  9.78
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3896
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         1.535
_diffrn_standards_decay_%        2.37
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   'empirical, \y scan'
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216.00
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.868
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2083
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0474
_refine_ls_shift/esd_max         0.0130
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
; calc w = 4F^2^/[\s^2^(F^2^)];
\s^2^(F^2^) = S^2^(C + R^2^B) + (0.030F^2^)^2^/Lp^2^ where S = scan rate, C =
total integrated peak count, R = ratio of scan to background counting times,
B = total background count, Lp = Lorentz-polariztion factor
;
_refine_ls_wR_factor_obs         0.0578
_reflns_number_observed          2083
_reflns_number_total             3813
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            vj1034.cif
_cod_data_source_block           n-alkylation_C-4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C14 H22 N2 S2 '
_cod_database_code               2004816