#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/17/7051753.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7051753
loop_
_publ_author_name
'Altamura, Maria'
'Fedi, Valentina'
'Giannotti, Danilo'
'Paoli, Paola'
'Rossi, Patrizia'
_publ_section_title
;
 Privileged structures: synthesis and structural investigations on
 tricyclic sulfonamides
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2219
_journal_paper_doi               10.1039/b9nj00279k
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C26 H24 N2 O5 S5'
_chemical_formula_weight         604.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.54(3)
_cell_angle_beta                 90.98(2)
_cell_angle_gamma                112.46(3)
_cell_formula_units_Z            2
_cell_length_a                   9.261(2)
_cell_length_b                   10.064(4)
_cell_length_c                   15.947(5)
_cell_measurement_temperature    150
_cell_volume                     1349.3(8)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_molecular_graphics    'ORTEP-3 (Farruggia, 1997)'
_computing_publication_material  'PARST97 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.789
_diffrn_measured_fraction_theta_max 0.789
_diffrn_measurement_device_type  'Xcalibur3 4 circles diffractometer'
_diffrn_measurement_method       'intensity from ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8850
_diffrn_reflns_theta_full        25.89
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         3.85
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0943P)²+12.6924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2886
_refine_ls_wR_factor_ref         0.2933
_reflns_number_gt                3006
_reflns_number_total             4149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00279k.txt
_cod_data_source_block           15a*(Me2SO4)
_cod_original_cell_volume        1349.3(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051753
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.2725(3) 0.8308(3) 0.87193(16) 0.0374(7) Uani 1 1 d . . .
S2A S 0.5490(3) 0.5899(3) 0.75581(16) 0.0379(7) Uani 1 1 d . . .
O1A O 0.1561(8) 0.7456(8) 0.9200(4) 0.0465(19) Uani 1 1 d . . .
O2A O 0.3328(9) 0.9840(8) 0.8916(5) 0.052(2) Uani 1 1 d . . .
N1A N 0.4152(9) 0.7730(9) 0.8776(5) 0.038(2) Uani 1 1 d . . .
C1A C 0.1913(9) 0.7806(9) 0.7632(6) 0.0237(19) Uani 1 1 d . . .
C2A C 0.0969(10) 0.6325(10) 0.7249(6) 0.028(2) Uani 1 1 d . . .
C3A C 0.0456(10) 0.6097(10) 0.6413(5) 0.026(2) Uani 1 1 d . . .
H3A H -0.0179 0.5151 0.6143 0.031 Uiso 1 1 calc R . .
C4A C 0.0837(10) 0.7212(11) 0.5941(6) 0.033(2) Uani 1 1 d . . .
H4A H 0.0449 0.6993 0.5371 0.040 Uiso 1 1 calc R . .
C5A C 0.1757(12) 0.8601(11) 0.6295(6) 0.037(2) Uani 1 1 d . . .
H5A H 0.2025 0.9329 0.5967 0.044 Uiso 1 1 calc R . .
C6A C 0.2320(11) 0.8953(11) 0.7176(6) 0.035(2) Uani 1 1 d . . .
H6A H 0.2935 0.9910 0.7437 0.042 Uiso 1 1 calc R . .
C7A C 0.5705(11) 0.8512(11) 0.8536(6) 0.034(2) Uani 1 1 d . . .
C8A C 0.6511(12) 0.7832(12) 0.7973(6) 0.037(2) Uani 1 1 d . . .
C9A C 0.7930(15) 0.8516(12) 0.7825(7) 0.049(3) Uani 1 1 d . . .
H9A H 0.8394 0.8020 0.7450 0.059 Uiso 1 1 calc R . .
C10A C 0.8825(14) 0.9978(14) 0.8201(8) 0.053(3) Uani 1 1 d . . .
H10A H 0.9870 1.0446 0.8103 0.064 Uiso 1 1 calc R . .
C11A C 0.8077(12) 1.0663(12) 0.8713(7) 0.043(3) Uani 1 1 d . . .
H11A H 0.8629 1.1645 0.8950 0.052 Uiso 1 1 calc R . .
C12A C 0.6528(12) 1.0001(12) 0.8911(7) 0.044(3) Uani 1 1 d . . .
H12A H 0.6063 1.0515 0.9272 0.053 Uiso 1 1 calc R . .
S1B S 0.3136(3) 0.2873(3) 0.63677(17) 0.0343(7) Uani 1 1 d . . .
S2B S 0.0449(3) 0.4969(3) 0.78945(15) 0.0291(6) Uani 1 1 d . . .
O1B O 0.4432(8) 0.2874(8) 0.6852(5) 0.0442(18) Uani 1 1 d . . .
O2B O 0.2415(7) 0.1774(7) 0.5650(5) 0.0398(17) Uani 1 1 d . . .
N1B N 0.1832(8) 0.2781(8) 0.7063(5) 0.0290(18) Uani 1 1 d . . .
C1B C 0.3666(10) 0.4588(10) 0.6027(6) 0.030(2) Uani 1 1 d . . .
C2B C 0.4583(10) 0.5901(10) 0.6548(6) 0.026(2) Uani 1 1 d . . .
C3B C 0.4876(11) 0.7190(10) 0.6241(6) 0.031(2) Uani 1 1 d . . .
H3B H 0.5510 0.8086 0.6573 0.037 Uiso 1 1 calc R . .
C4B C 0.4224(11) 0.7136(12) 0.5440(6) 0.038(2) Uani 1 1 d . . .
H4B H 0.4389 0.8005 0.5251 0.045 Uiso 1 1 calc R . .
C5B C 0.3347(9) 0.5837(9) 0.4926(6) 0.024(2) Uani 1 1 d . . .
H5B H 0.2967 0.5811 0.4378 0.029 Uiso 1 1 calc R . .
C6B C 0.3031(10) 0.4563(10) 0.5233(6) 0.028(2) Uani 1 1 d . . .
H6B H 0.2382 0.3674 0.4900 0.034 Uiso 1 1 calc R . .
C7B C 0.0218(10) 0.2458(10) 0.6785(6) 0.028(2) Uani 1 1 d . . .
C8B C -0.0559(9) 0.3340(10) 0.7155(6) 0.025(2) Uani 1 1 d . . .
C9B C -0.2166(10) 0.2901(10) 0.6959(6) 0.033(2) Uani 1 1 d . . .
H9B H -0.2685 0.3474 0.7209 0.039 Uiso 1 1 calc R . .
C11B C -0.2260(10) 0.0751(10) 0.6019(6) 0.029(2) Uani 1 1 d . . .
H11B H -0.2818 -0.0082 0.5613 0.035 Uiso 1 1 calc R . .
C10B C -0.2978(11) 0.1625(11) 0.6397(6) 0.035(2) Uani 1 1 d . . .
H10B H -0.4049 0.1345 0.6270 0.041 Uiso 1 1 calc R . .
C12B C -0.0671(10) 0.1133(10) 0.6252(6) 0.028(2) Uani 1 1 d . . .
H12B H -0.0199 0.0491 0.6049 0.034 Uiso 1 1 calc R . .
S1S S 0.2087(4) 0.4089(4) 0.9594(2) 0.0623(9) Uani 1 1 d . . .
O1S O 0.3311(9) 0.4631(10) 0.8972(6) 0.067(2) Uani 1 1 d . . .
C1S C 0.269(3) 0.542(2) 1.0516(12) 0.132(8) Uani 1 1 d . . .
H1SA H 0.2630 0.6302 1.0402 0.198 Uiso 1 1 calc R . .
H1SB H 0.3757 0.5607 1.0700 0.198 Uiso 1 1 calc R . .
H1SC H 0.2028 0.5080 1.0956 0.198 Uiso 1 1 calc R . .
C2S C 0.230(2) 0.258(2) 0.9953(11) 0.106(6) Uani 1 1 d . . .
H2SA H 0.1987 0.1757 0.9491 0.159 Uiso 1 1 calc R . .
H2SB H 0.1657 0.2329 1.0413 0.159 Uiso 1 1 calc R . .
H2SC H 0.3380 0.2848 1.0148 0.159 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2A S1A O1A 120.8(5) . . ?
O2A S1A N1A 110.0(5) . . ?
O1A S1A N1A 104.7(5) . . ?
O2A S1A C1A 106.3(5) . . ?
O1A S1A C1A 107.0(4) . . ?
N1A S1A C1A 107.6(4) . . ?
C2B S2A C8A 102.0(4) . . ?
C7A N1A S1A 122.9(7) . . ?
C6A C1A C2A 122.5(8) . . ?
C6A C1A S1A 115.3(7) . . ?
C2A C1A S1A 122.1(7) . . ?
C3A C2A C1A 115.8(9) . . ?
C3A C2A S2B 125.1(7) . . ?
C1A C2A S2B 118.9(7) . . ?
C2A C3A C4A 123.1(9) . . ?
C5A C4A C3A 121.1(9) . . ?
C4A C5A C6A 119.8(9) . . ?
C1A C6A C5A 117.6(9) . . ?
C12A C7A C8A 117.3(9) . . ?
C12A C7A N1A 119.3(9) . . ?
C8A C7A N1A 123.3(9) . . ?
C9A C8A C7A 122.1(10) . . ?
C9A C8A S2A 121.0(9) . . ?
C7A C8A S2A 116.6(8) . . ?
C8A C9A C10A 123.2(12) . . ?
C11A C10A C9A 116.0(11) . . ?
C10A C11A C12A 124.6(11) . . ?
C11A C12A C7A 116.7(10) . . ?
O2B S1B O1B 120.4(4) . . ?
O2B S1B N1B 108.2(4) . . ?
O1B S1B N1B 103.6(4) . . ?
O2B S1B C1B 107.1(4) . . ?
O1B S1B C1B 109.3(4) . . ?
N1B S1B C1B 107.7(4) . . ?
C8B S2B C2A 103.1(4) . . ?
C7B N1B S1B 120.7(6) . . ?
C6B C1B C2B 120.7(9) . . ?
C6B C1B S1B 116.9(7) . . ?
C2B C1B S1B 122.3(7) . . ?
C1B C2B C3B 118.2(8) . . ?
C1B C2B S2A 119.8(7) . . ?
C3B C2B S2A 121.9(7) . . ?
C4B C3B C2B 120.1(9) . . ?
C5B C4B C3B 121.2(10) . . ?
C4B C5B C6B 118.9(9) . . ?
C5B C6B C1B 120.9(9) . . ?
C12B C7B C8B 118.2(8) . . ?
C12B C7B N1B 119.9(8) . . ?
C8B C7B N1B 121.0(8) . . ?
C9B C8B C7B 119.9(8) . . ?
C9B C8B S2B 118.9(7) . . ?
C7B C8B S2B 121.2(6) . . ?
C10B C9B C8B 119.9(9) . . ?
C10B C11B C12B 118.6(9) . . ?
C11B C10B C9B 121.9(9) . . ?
C7B C12B C11B 121.2(8) . . ?
O1S S1S C1S 105.8(9) . . ?
O1S S1S C2S 108.5(7) . . ?
C1S S1S C2S 101.5(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1A O2A 1.401(8) . ?
S1A O1A 1.423(8) . ?
S1A N1A 1.641(8) . ?
S1A C1A 1.789(9) . ?
S2A C2B 1.804(9) . ?
S2A C8A 1.806(11) . ?
N1A C7A 1.445(13) . ?
C1A C6A 1.400(13) . ?
C1A C2A 1.429(12) . ?
C2A C3A 1.361(12) . ?
C2A S2B 1.770(10) . ?
C3A C4A 1.391(13) . ?
C4A C5A 1.346(13) . ?
C5A C6A 1.427(14) . ?
C7A C12A 1.414(14) . ?
C7A C8A 1.428(14) . ?
C8A C9A 1.276(15) . ?
C9A C10A 1.404(16) . ?
C10A C11A 1.348(16) . ?
C11A C12A 1.399(15) . ?
S1B O2B 1.403(7) . ?
S1B O1B 1.416(7) . ?
S1B N1B 1.641(8) . ?
S1B C1B 1.785(10) . ?
S2B C8B 1.762(9) . ?
N1B C7B 1.447(11) . ?
C1B C6B 1.379(13) . ?
C1B C2B 1.384(13) . ?
C2B C3B 1.393(13) . ?
C3B C4B 1.387(13) . ?
C4B C5B 1.361(13) . ?
C5B C6B 1.377(13) . ?
C7B C12B 1.392(13) . ?
C7B C8B 1.408(13) . ?
C8B C9B 1.394(12) . ?
C9B C10B 1.369(13) . ?
C11B C10B 1.365(13) . ?
C11B C12B 1.398(12) . ?
S1S O1S 1.519(9) . ?
S1S C1S 1.74(2) . ?
S1S C2S 1.785(17) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652907
