Crystal structure of [2-(triethylammonio)ethyl][(2,4,6-triisopropylphenyl)sulfonyl]amide tetrahydrate
Golz, C.; Strohmann, C.; Acta Crystallographica Section E 71 (2015) 564–566; doi:10.1107/S2056989015008105

data_2240650
_publ_section_title
;
 Crystal structure of
 [2-(triethylammonio)ethyl][(2,4,6-triisopropylphenyl)sulfonyl]amide
 tetrahydrate
;
_journal_coeditor_code           SJ5448
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              564
_journal_page_last               566
_journal_paper_doi               10.1107/S2056989015008105
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C23 H42 N2 O2 S, 4H2 O'
_chemical_formula_moiety         'C23 H42 N2 O2 S, 4(H2 O)'
_chemical_formula_sum            'C23 H50 N2 O6 S'
_chemical_formula_weight         482.71
_chemical_name_common
;
[2-(Triethylammonio)ethyl][(2,4,6-triisopropylphenyl)sulfonyl]amide
tetrahydrate
;
_chemical_name_systematic
;
[2-(Triethylazaniumyl)ethyl][(2,4,6-triisopropylphenyl)sulfonyl]azanide
tetrahydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
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_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2013)
;
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CrysAlis PRO (Oxford Diffraction, 2013)
;
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CrysAlis PRO (Oxford Diffraction, 2013)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009) and publCIF (Westrip,
2010)
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SHELXL97 (Sheldrick, 2008)
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;
SHELXS97 (Sheldrick, 2008)
;
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_min         2.360
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  1.00000
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;
(CrysAlis PRO; Oxford Diffraction, 2013)
;
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_refine_diff_density_min         -0.327
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_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+0.1372P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     I>2\s(I)
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