(9<i>S</i>,9a<i>R</i>)-1,3,4,6,7,8,9,9a-Octahydro-2<i>H</i>-quinolizine-1-spiro-2'-(1',3'-dithiane)-9-carbonitrile
Hussain, Z.; Fleming, F. F.; Norman, R. E.; Chang, S.-C.; Acta Crystallographica Section C 52 (1996) 1296–1298; doi:10.1107/S0108270195014016

data_2004838
_publ_contact_author
;
Richard E. Norman
Department of Chemistry and Biochemistry
Duquesne University
Pittsburgh
PA 15282
USA
;
_publ_section_title
(9<i>S</i>,9a<i>R</i>)-1,3,4,6,7,8,9,9a-Octahydro-2<i>H</i>-quinolizine-1-spiro-2'-(1',3'-dithiane)-9-carbonitrile
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1296
_journal_page_last               1298
_journal_paper_doi               10.1107/S0108270195014016
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C13 H20 N2 S2 '
_chemical_formula_sum            'C13 H20 N2 S2'
_chemical_formula_weight         268.43
_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'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3660(10)
_cell_length_b                   23.193(2)
_cell_length_c                   6.8540(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      20.36
_cell_measurement_theta_min      15.0
_cell_volume                     1329.9(3)
_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    'SIR93 (Altomare et al., 1994)'
_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  0.00
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1801
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        -0.68
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type
'empirical, \y scan (TEXSAN: Molecular Structure Corporation, 1985)'
_exptl_absorpt_process_details   'psi-scan (MSC)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             576.00
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.23
_refine_ls_abs_structure_details 'see experimental'
_refine_ls_extinction_coef       5.76226
_refine_ls_extinction_method     'Zachariasen (1968) type 2, Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.646
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1469
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0316
_refine_ls_shift/esd_max         0.0050
_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) + (0.040F^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         0.0278
_reflns_number_observed          1469
_reflns_number_total             1801
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            bk1172.cif
_cod_data_source_block           a
_cod_original_cell_volume        1330.0(3)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C13 H20 N2 S2 '
_cod_database_code               2004838