An Atypical Conformation of a Toluenesulfonamide
Helliwell, Madeleine; Zhao, Yuekun; Joule, John A.; Acta Crystallographica Section C 53 (1997) 884–886; doi:10.1107/S0108270197001492

data_2006280
_publ_contact_author
;
        John A. Joule
        Chemistry Department
        The University of Manchester
        Manchester M13 9PL
        England
;
_publ_section_title
;
 An Atypical Conformation of a Toluenesulfonamide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              884
_journal_page_last               886
_journal_paper_doi               10.1107/S0108270197001492
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C21 H25 N3 O2 S'
_chemical_formula_sum            'C21 H25 N3 O2 S'
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_cell_angle_beta                 104.330(10)
_cell_angle_gamma                79.410(10)
_cell_formula_units_Z            4
_cell_length_a                   15.240(2)
_cell_length_b                   17.220(2)
_cell_length_c                   7.8492(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.7
_cell_measurement_theta_min      7.8
_cell_volume                     1960.0(4)
_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, 1995)'
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SIR92 (Altomare, Cascarano, Giacovazzo & Guagliardi, 1993)
;
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_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.018
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_diffrn_reflns_theta_min         1.21
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_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type
;
\y scans (North, Phillips & Mathews, 1968)
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_exptl_crystal_colour            colourless
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_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^(Fo)]' 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^(Fo)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C21 H25 N3 O2 S '
_cod_database_code               2006280