Molecular and crystalline structure of cycloheptanespiro-3'(4'<i>H</i>)-6',7',8',9'-tetrahydrocyclohexa[<i>b</i>][1,4]thiazole-2'(5'<i>H</i>)-thione from powder synchrotron X-ray diffraction data
Avila, Edward E.; Mora, Asiloé J.; Delgado, Gerzon E.; Contreras, Ricardo R.; Fitch, Andrew N.; Brunelli, Michela; Acta Crystallographica Section B 64 (2008) 217–222; doi:10.1107/S0108768108000190

data_2104081
_publ_section_title
;Molecular and crystalline structure of
 cycloheptanespiro-3'(4'<i>H</i>)-6',7',8',9'-tetrahydrocyclohexa[<i>b</i>][1,4]thiazole-2'(5'<i>H</i>)-thione
 from powder synchrotron X-ray diffraction data
;
_journal_coeditor_code           KD5017
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              217
_journal_page_last               222
_journal_paper_doi               10.1107/S0108768108000190
_journal_volume                  64
_journal_year                    2008
_chemical_formula_analytical     'C15 H23 N S2'
_chemical_formula_moiety         'C15 H23 N S2'
_chemical_formula_sum            'C15 H23 N S2'
_chemical_formula_weight         281.48
_chemical_melting_point          473
_chemical_name_systematic
;2-spiro(cycloheptane)-4-thiono-[5,6,7,8]-tetrahydro-(1H,4H)-3,1-cyclo-
heptatiazine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 113.98990(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   13.11563(4)
_cell_length_b                   21.32201(6)
_cell_length_c                   11.75591(3)
_cell_measurement_temperature    298.0(10)
_cell_volume                     3003.570(15)
_computing_molecular_graphics
'PLATON (Spek, 1999) and DIAMOND 2.1 (Brandenburg, 2001)''
_computing_publication_material
' GSAS2CIF (von Dreele, 2004), PLATON (Spek, 1999) and publCIF (Westrip, 2007)'
_computing_structure_refinement  'GSAS (von Dreele, 2004)'
_computing_structure_solution    'EXPO2004 (Altomare, et al., 2004'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'High Resolution Diffractometer'
_diffrn_radiation_monochromator  'Double crystal Si 111'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.25248
_exptl_absorpt_coefficient_mu    1.992
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             1216.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.51
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    6
_refine_ls_number_parameters     293
_refine_ls_number_restraints     252
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w~i~ = 1/\s~i~^2^'
_refine_ls_weighting_scheme      sigma
_reflns_number_total             2062
_cod_data_source_file            kd5017.cif
_cod_data_source_block           KD5017_36_publ
_cod_original_cell_volume        3003.57(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2104081
_cod_database_fobs_code          2104081