(8<i>R</i>,8a<i>S</i>)-Indolizidine-1-spiro-2'-(1',3'-dithiane)-8-carbonitrile
Fleming, F. F.; Hussain, Z.; Mullaney, M.; Norman, R. E.; Chang, S.-C.; Acta Crystallographica Section C 52 (1996) 2849–2851; doi:10.1107/S0108270196007548

data_2005575
_publ_contact_author
;
Richard E. Norman
Department of Chemistry and Biochemistry
Duquesne University
Pittsburgh, PA 15282  USA
;
_publ_section_title
(8<i>R</i>,8a<i>S</i>)-Indolizidine-1-spiro-2'-(1',3'-dithiane)-8-carbonitrile
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2849
_journal_page_last               2851
_journal_paper_doi               10.1107/S0108270196007548
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C12 H18 N2 S2'
_chemical_formula_weight         254.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 97.18(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.513(3)
_cell_length_b                   11.182(2)
_cell_length_c                   11.206(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      20.50
_cell_measurement_theta_min      16.81
_cell_volume                     1307.0(5)
_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, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4997
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        -1.8
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'\y scans (TEXSAN; Molecular Structure Corporation, 1992)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       triangular
_exptl_crystal_F_000             544.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.55
_refine_ls_extinction_coef       0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.92
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2248
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.1240
_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)+(0.045F^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-polarization factor
;
_refine_ls_wR_factor_obs         0.076
_reflns_number_observed          2248
_reflns_number_total             4787
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            bk1249.cif
_cod_data_source_block           Indolizidine
_cod_original_sg_symbol_H-M      'P 21/n  '
_cod_original_formula_sum        'C12 H18 N2 S2 '
_cod_database_code               2005575