#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/11/4101172.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_4101172
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0571646
_journal_year                    2006
_chemical_formula_sum            'C24 H33 N O5 S'
_chemical_formula_weight         447.57
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2347(16)
_cell_length_b                   15.600(3)
_cell_length_c                   9.5307(19)
_cell_measurement_temperature    293(2)
_cell_volume                     1216.9(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.221
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4101172
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
S1 S 0.46213(15) 0.73064(8) 0.30110(13) 0.0548(4) Uani 1 1 d . . .
O1 O 0.4822(5) 0.6495(2) 0.3653(4) 0.0810(13) Uani 1 1 d . . .
O2 O 0.3296(4) 0.7477(3) 0.1977(4) 0.0743(12) Uani 1 1 d . . .
O3 O 0.5359(6) 0.9506(3) 0.8586(5) 0.0883(13) Uani 1 1 d . . .
O4 O 0.3044(5) 0.9708(2) 0.7182(4) 0.0636(10) Uani 1 1 d . . .
O5 O 0.4310(4) 0.77944(19) 0.6730(3) 0.0525(8) Uani 1 1 d . . .
N1 N 0.4479(5) 0.7996(2) 0.4291(4) 0.0491(10) Uani 1 1 d . . .
C1 C 0.3960(6) 0.8834(3) 0.3949(5) 0.0580(14) Uani 1 1 d . . .
H1A H 0.3316 0.8925 0.3098 0.070 Uiso 1 1 calc R . .
C2 C 0.4340(6) 0.9496(3) 0.4772(6) 0.0599(14) Uani 1 1 d . . .
H2A H 0.3888 1.0026 0.4508 0.072 Uiso 1 1 calc R . .
C3 C 0.5444(6) 0.9441(3) 0.6091(5) 0.0566(13) Uani 1 1 d . . .
H3A H 0.6213 0.9918 0.6067 0.068 Uiso 1 1 calc R . .
C4 C 0.6467(6) 0.8624(3) 0.6092(6) 0.0598(14) Uani 1 1 d . . .
H4A H 0.7267 0.8681 0.5423 0.072 Uiso 1 1 calc R . .
H4B H 0.7047 0.8535 0.7022 0.072 Uiso 1 1 calc R . .
C5 C 0.5363(6) 0.7861(3) 0.5692(5) 0.0487(12) Uani 1 1 d . . .
H5A H 0.6025 0.7339 0.5685 0.058 Uiso 1 1 calc R . .
C6 C 0.4636(8) 0.9554(3) 0.7426(6) 0.0589(14) Uani 1 1 d . . .
C7 C 0.2168(8) 0.9817(4) 0.8391(7) 0.087(2) Uani 1 1 d . . .
H7A H 0.2529 1.0332 0.8902 0.104 Uiso 1 1 calc R . .
H7B H 0.2353 0.9330 0.9023 0.104 Uiso 1 1 calc R . .
C8 C 0.0372(9) 0.9885(6) 0.7846(8) 0.107(2) Uani 1 1 d . . .
H8A H -0.0262 0.9943 0.8628 0.128 Uiso 1 1 calc R . .
H8B H 0.0039 0.9378 0.7321 0.128 Uiso 1 1 calc R . .
H8C H 0.0203 1.0377 0.7244 0.128 Uiso 1 1 calc R . .
C9 C 0.3333(6) 0.7026(3) 0.6735(5) 0.0479(12) Uani 1 1 d . . .
H9A H 0.3916 0.6568 0.6297 0.058 Uiso 1 1 calc R . .
C10 C 0.1668(6) 0.7134(4) 0.5875(5) 0.0733(17) Uani 1 1 d . . .
H10A H 0.1475 0.7740 0.5697 0.088 Uiso 1 1 calc R . .
H10B H 0.1693 0.6853 0.4970 0.088 Uiso 1 1 calc R . .
C11 C 0.0264(7) 0.6774(5) 0.6586(6) 0.0766(18) Uani 1 1 d . . .
H11A H -0.0810 0.6799 0.6032 0.092 Uiso 1 1 calc R . .
C12 C 0.0695(6) 0.5915(4) 0.7341(6) 0.0637(15) Uani 1 1 d . . .
C13 C 0.1568(7) 0.6474(3) 0.8530(5) 0.0598(14) Uani 1 1 d . . .
H13A H 0.1489 0.6257 0.9485 0.072 Uiso 1 1 calc R . .
C14 C 0.3256(6) 0.6786(3) 0.8277(5) 0.0534(13) Uani 1 1 d . . .
H14A H 0.3430 0.7320 0.8813 0.064 Uiso 1 1 calc R . .
C15 C 0.0370(7) 0.7180(5) 0.8070(7) 0.0877(19) Uani 1 1 d . . .
H15A H 0.0837 0.7752 0.8127 0.105 Uiso 1 1 calc R . .
H15B H -0.0641 0.7157 0.8505 0.105 Uiso 1 1 calc R . .
C16 C 0.4610(7) 0.6195(5) 0.8845(7) 0.093(2) Uani 1 1 d . . .
H16A H 0.4436 0.6015 0.9780 0.111 Uiso 1 1 calc R . .
H16B H 0.5637 0.6489 0.8874 0.111 Uiso 1 1 calc R . .
H16C H 0.4623 0.5702 0.8243 0.111 Uiso 1 1 calc R . .
C17 C 0.1601(9) 0.5258(4) 0.6557(7) 0.100(2) Uani 1 1 d . . .
H17A H 0.0900 0.5051 0.5758 0.120 Uiso 1 1 calc R . .
H17B H 0.1926 0.4788 0.7176 0.120 Uiso 1 1 calc R . .
H17C H 0.2553 0.5517 0.6240 0.120 Uiso 1 1 calc R . .
C18 C -0.0800(8) 0.5475(6) 0.7821(8) 0.110(2) Uani 1 1 d . . .
H18A H -0.1357 0.5864 0.8384 0.131 Uiso 1 1 calc R . .
H18B H -0.0462 0.4978 0.8372 0.131 Uiso 1 1 calc R . .
H18C H -0.1523 0.5304 0.7010 0.131 Uiso 1 1 calc R . .
C19 C 0.6434(5) 0.7560(3) 0.2287(5) 0.0481(13) Uani 1 1 d . . .
C20 C 0.7869(6) 0.7169(4) 0.2762(5) 0.0719(17) Uani 1 1 d . . .
H20A H 0.7882 0.6736 0.3435 0.086 Uiso 1 1 calc R . .
C21 C 0.9282(6) 0.7408(5) 0.2256(6) 0.0829(19) Uani 1 1 d . . .
H21A H 1.0266 0.7162 0.2626 0.100 Uiso 1 1 calc R . .
C22 C 0.9266(7) 0.7996(5) 0.1228(6) 0.0786(18) Uani 1 1 d . . .
H21A H 1.0233 0.8143 0.0868 0.094 Uiso 1 1 calc R . .
C23 C 0.7838(7) 0.8379(4) 0.0708(6) 0.0778(17) Uani 1 1 d . . .
H23A H 0.7831 0.8784 -0.0009 0.093 Uiso 1 1 calc R . .
C24 C 0.6410(7) 0.8166(4) 0.1243(5) 0.0637(15) Uani 1 1 d . . .
H24A H 0.5435 0.8431 0.0900 0.076 Uiso 1 1 calc R . .
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
S1 O1 1.407(4) . ?
S1 O2 1.413(4) . ?
S1 N1 1.640(4) . ?
S1 C19 1.757(5) . ?
O3 C6 1.200(6) . ?
O4 C6 1.328(7) . ?
O4 C7 1.435(7) . ?
O5 C5 1.389(5) . ?
O5 C9 1.444(5) . ?
N1 C1 1.403(6) . ?
N1 C5 1.464(6) . ?
C1 C2 1.314(7) . ?
C2 C3 1.471(7) . ?
C3 C6 1.510(7) . ?
C3 C4 1.527(7) . ?
C4 C5 1.522(6) . ?
C7 C8 1.517(9) . ?
C9 C14 1.524(6) . ?
C9 C10 1.527(7) . ?
C10 C11 1.510(7) . ?
C11 C15 1.544(8) . ?
C11 C12 1.544(9) . ?
C12 C17 1.513(8) . ?
C12 C18 1.523(8) . ?
C12 C13 1.544(7) . ?
C13 C15 1.512(8) . ?
C13 C14 1.518(7) . ?
C14 C16 1.502(8) . ?
C19 C20 1.363(7) . ?
C19 C24 1.371(7) . ?
C20 C21 1.359(8) . ?
C21 C22 1.341(9) . ?
C22 C23 1.363(8) . ?
C23 C24 1.372(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659992
