9-(1,3-Dithian-2-yl)-10-oxa-1-azatricyclo[7.4.0.0^3,8^]trideca-3,5,7-trien-2-one
Muskett, F.W.; Sawyer, L.; Taylor, P.; Dawson, I.M.; Blake, A.J.; Acta Crystallographica Section C 50 (1994) 2003–2004; doi:10.1107/S0108270194003343

data_2010284
_publ_section_title
9-(1,3-Dithian-2-yl)-10-oxa-1-azatricyclo[7.4.0.0^3,8^]trideca-3,5,7-trien-2-one
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2003
_journal_page_last               2004
_journal_paper_doi               10.1107/S0108270194003343
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C15 H17 N1 O2 S2'
_chemical_formula_sum            'C15 H17 N O2 S2'
_chemical_formula_weight         306.42
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 98.997(13)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.2411(15)
_cell_length_b                   8.0563(9)
_cell_length_c                   15.354(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      32
_cell_measurement_theta_min      30
_cell_volume                     1495.6(3)
_diffrn_measurement_device       'Siemens-Stoe AED-2 four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2130
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        0.36
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  0.622
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   ' empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.303
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1766
_refine_ls_R_factor_obs          0.0350
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.000060F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0498
_reflns_number_observed          1744
_reflns_number_total             1913
_reflns_observed_criterion       F~o~>4\s(F~o~)
_cod_data_source_file            ha1092.cif
_cod_data_source_block           ha1092a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.000060F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.000060F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1495.6(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C15 H17 N1 O2 S2'
_cod_database_code               2010284