<i>N</i>-(1-Methyl-2-pyrrolidinylidene)-<i>p</i>-toluenesulfonamide: a Condensation Product of 4-Methylphenylsulfonyl Isocyanate and 1-Methyl-2-pyrrolidone
Fortes, A. G.; Johnstone, R. A. W.; Mahmood, S.; Acta Crystallographica Section C 52 (1996) 2569–2570; doi:10.1107/S0108270196006750

data_2005474
_publ_section_title
;
 <i>N</i>-(1-Methyl-2-pyrrolidinylidene)-<i>p</i>-toluenesulfonamide: a
 Condensation Product of 4-Methylphenylsulfonyl Isocyanate and
 1-Methyl-2-pyrrolidone
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2569
_journal_page_last               2570
_journal_paper_doi               10.1107/S0108270196006750
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C12 H16 N2 O2 S'
_chemical_formula_moiety         'C12 H16 N2 O2 S'
_chemical_formula_sum            'C12 H16 N2 O2 S'
_chemical_formula_weight         252.33
_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                 106.29(6)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.469(8)
_cell_length_b                   13.474(8)
_cell_length_c                   11.256(9)
_cell_measurement_reflns_used    13
_cell_measurement_temperature    153
_cell_measurement_theta_max      5.99
_cell_measurement_theta_min      3.53
_cell_volume                     1232.9(17)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1993)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_diffrn_ambient_temperature      153
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2512
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        '20% (see text)'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.977
_refine_ls_hydrogen_treatment
'H atoms placed in calculated positions and not refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1403
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0549
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F^2^) + 0.3F^2^]^1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0579
_reflns_number_observed          1414
_reflns_number_total             1993
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bm1075.cif
_cod_data_source_block           TO76B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F^2^) +
0.3F^2^]^1/2^' 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^2^) + 0.3F^2^]^1/2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1232.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005474