Powder study of <i>N</i>-[2-(4-hydroxy-2-oxo-2,3-dihydro-1,3-benzothiazol-7-yl)ethyl]-3-[2-(2-naphthalen-1-ylethoxy)ethylsulfonyl]propylaminium benzoate
Johnston, Andrea; Florence, Alastair J.; Shankland, Kenneth; Markvardsen, Anders; Shankland, Norman; Steele, Gerald; Cosgrove, Stephen D.; Acta Crystallographica Section E 60 (2004) o1751–o1753; doi:10.1107/S1600536804021105

data_2204307
_publ_section_title
;Powder study of
 <i>N</i>-[2-(4-hydroxy-2-oxo-2,3-dihydro-1,3-benzothiazol-7-yl)ethyl]-3-[2-(2-naphthalen-1-ylethoxy)ethylsulfonyl]propylaminium
 benzoate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1751
_journal_page_last               o1753
_journal_paper_doi               10.1107/S1600536804021105
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C26 H31 N2 O5 S2 +, C7 H5 O2 -'
_chemical_formula_moiety         'C26 H31 N2 O5 S2 +, C7 H5 O2 -'
_chemical_formula_sum            'C33 H36 N2 O7 S2'
_chemical_formula_weight         636.77
_chemical_name_systematic
;
N-[2-(4-hydroxy-2-oxo-2,3-dihydro-1,3-benzothiazol-7-yl)ethyl]-
3-[2-(2-naphthalen-1-ylethoxy)ethylsulfonyl]propylaminium benzoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.385(2)
_cell_angle_beta                 87.4653(19)
_cell_angle_gamma                75.7135(13)
_cell_formula_units_Z            2
_cell_length_a                   7.63122(17)
_cell_length_b                   13.6673(3)
_cell_length_c                   15.8058(5)
_cell_measurement_reflns_used    1347
_cell_measurement_temperature    295
_cell_measurement_theta_max      34.5
_cell_measurement_theta_min      2.5
_cell_volume                     1589.52(7)
_computing_data_collection       'Bruker AXS D8-Advance control sofware'
_computing_data_reduction        'DASH (David et al., 2001)'
_computing_structure_refinement  'TOPAS (Coehlo, 2003)'
_computing_structure_solution    DASH
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1347
_exptl_absorpt_coefficient_mu    1.938
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.3283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_refine_diff_density_max         .20
_refine_diff_density_min         -.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.60
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           sparse
_refine_ls_number_constraints    1
_refine_ls_number_parameters     213
_refine_ls_number_restraints     194
_refine_ls_shift/su_max          0.049
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cv6353.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2204307