<i>N</i>-[2-(1-3<i>H</i>-Indenyl)ethyl]-<i>p</i>-toluenesulfonamide
Gainsford, G. J.; Lensink, C.; Acta Crystallographica Section C 52 (1996) 472–474; doi:10.1107/S0108270195013011

data_2004517
_publ_contact_author
; Dr Graeme J. Gainsford
 Industrial Research Limited
 PO Box 31-310
 Lower Hutt
 New Zealand
;
_publ_section_title
;
 <i>N</i>-[2-(1-3<i>H</i>-Indenyl)ethyl]-<i>p</i>-toluenesulfonamide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              472
_journal_page_last               474
_journal_paper_doi               10.1107/S0108270195013011
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C18 H19 N O2 S'
_chemical_formula_structural     'C72 H76 N4 O8 S4'
_chemical_formula_sum            'C18 H19 N O2 S'
_chemical_formula_weight         313.40
_chemical_name_systematic        N-2-(1-indenyl)ethyl-toluenesulfonamide
_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           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.65(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.681(7)
_cell_length_b                   7.261(4)
_cell_length_c                   16.654(9)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      14.02
_cell_measurement_theta_min      4.9
_cell_volume                     1530.3(15)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL93 CIFTAB'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Siemens/Nicolet P3 4-circle diffractometer'
_diffrn_measurement_method       '\w scan'
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3216
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   '\y scan (XPREP; Siemens, 1990)'
_exptl_crystal_colour            'Light brown'
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       Needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_obs          0.0454
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.7882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1053
_refine_ls_wR_factor_obs         0.0925
_reflns_number_observed          1985
_reflns_number_total             2693
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1057.cif
_cod_data_source_block           C455
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (28
times).

'_geom_torsion_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (16
times).

'_geom_torsion_publ_flag' value 'NO' changed to 'no'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (27
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.7882P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0426P)^2^+0.7882P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004517