10-Ethynyl-2,3,6,6a,9,10-hexahydro-1<i>H</i>-6,9-methanopyrrolo[2,1-<i>i</i>][2,1]benzothiazol-10-ol 5,5-dioxide
Patrick, B. O.; Liang, H.; Canesi, S.; Ciufolini, M. A.; Acta Crystallographica Section E 65 (2009) o2621–; doi:10.1107/S1600536809038410

data_2223893
_publ_section_title
;10-Ethynyl-2,3,6,6a,9,10-hexahydro-1<i>H</i>-6,9-methanopyrrolo[2,1-<i>i</i>][2,1]benzothiazol-10-ol
 5,5-dioxide
;
_journal_coeditor_code           LH2908
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2621
_journal_paper_doi               10.1107/S1600536809038410
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H15 N O3 S'
_chemical_formula_moiety         'C13 H15 N O3 S'
_chemical_formula_sum            'C13 H15 N O3 S'
_chemical_formula_weight         265.32
_chemical_name_systematic
;
10-Ethynyl-2,3,6,6a,9,10-hexahydro-1<i>H</i>-6,9-
methanopyrrolo[2,1-<i>i</i>][2,1]benzothiazol-10-ol 5,5-dioxide
;
_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'
_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                 92.625(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.113(3)
_cell_length_b                   6.6202(7)
_cell_length_c                   15.111(2)
_cell_measurement_reflns_used    6461
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.7
_cell_volume                     2409.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      173.00(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker X8 APEXII'
_diffrn_measurement_method       '\f and \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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13946
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.27
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+1.8974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                2523
_reflns_number_total             2889
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2908.cif
_cod_data_source_block           I
_cod_original_cell_volume        2409.6(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2223893
_cod_database_fobs_code          2223893