#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/03/4020358.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_4020358
loop_
_publ_author_name
'Maurizio Benaglia'
'Tiziana Benincori'
'Patrizia Mussini'
'Tullio Pilati'
'Simona Rizzo'
'Franco Sannicolò'
_publ_section_title
;
 Steric and Electronic Tuning of Chiral Bis(oxazoline)
 Ligands with 3,3'-Bithiophene Backbone
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7488
_journal_page_last               7495
_journal_paper_doi               10.1021/jo050267m
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C26 H36 N2 O2 S2'
_chemical_formula_sum            'C26 H36 N2 O2 S2'
_chemical_formula_weight         472.69
_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                 95.02(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4604(15)
_cell_length_b                   9.2409(15)
_cell_length_c                   14.710(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1281.1(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.225
_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               4020358
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.14088(14) 0.66147(17) 0.65024(9) 0.0193(3) Uani 1 d . . .
C2 C 0.1551(3) 0.8085(2) 0.61704(15) 0.0232(4) Uani 1 d . . .
H2A H 0.198(3) 0.865(3) 0.6683(19) 0.022(6) Uiso 1 d . . .
H2B H 0.063(3) 0.838(3) 0.5919(19) 0.025(7) Uiso 1 d . . .
C3 C 0.2604(2) 0.7939(2) 0.54335(13) 0.0172(4) Uani 1 d . . .
H3 H 0.326(2) 0.861(2) 0.5492(14) 0.003(5) Uiso 1 d . . .
N4 N 0.32548(17) 0.64949(19) 0.56219(11) 0.0173(3) Uani 1 d . . .
C5 C 0.24992(19) 0.5869(2) 0.61751(12) 0.0159(3) Uani 1 d . . .
C6 C 0.2663(2) 0.4364(2) 0.64919(13) 0.0159(3) Uani 1 d . . .
C7 C 0.3045(2) 0.3268(2) 0.59367(14) 0.0173(4) Uani 1 d . . .
S8 S 0.31358(5) 0.16567(5) 0.65216(3) 0.02008(11) Uani 1 d . . .
C9 C 0.2643(2) 0.2434(2) 0.75134(14) 0.0193(4) Uani 1 d . . .
C10 C 0.2424(2) 0.3887(2) 0.74007(13) 0.0165(4) Uani 1 d . . .
C11 C 0.2051(2) 0.4858(2) 0.81440(13) 0.0170(4) Uani 1 d . . .
C12 C 0.0868(2) 0.4660(2) 0.86040(14) 0.0200(4) Uani 1 d . . .
S13 S 0.07556(5) 0.59808(6) 0.94256(3) 0.02293(12) Uani 1 d . . .
C14 C 0.2292(2) 0.6827(2) 0.91594(14) 0.0203(4) Uani 1 d . . .
C15 C 0.2855(2) 0.6114(2) 0.84644(13) 0.0182(4) Uani 1 d . . .
C16 C 0.41361(19) 0.6626(2) 0.80641(12) 0.0178(3) Uani 1 d . . .
N17 N 0.44531(19) 0.7936(2) 0.79163(12) 0.0199(3) Uani 1 d . . .
C18 C 0.5856(2) 0.7915(2) 0.75422(14) 0.0215(4) Uani 1 d . . .
H18 H 0.579(3) 0.835(3) 0.7007(17) 0.015(6) Uiso 1 d . . .
C19 C 0.6086(2) 0.6306(2) 0.73374(16) 0.0253(4) Uani 1 d . . .
H19A H 0.586(2) 0.613(3) 0.6683(16) 0.012(5) Uiso 1 d . . .
H19B H 0.698(3) 0.596(4) 0.7563(19) 0.031(7) Uiso 1 d . . .
O20 O 0.50392(16) 0.55580(17) 0.78350(11) 0.0239(3) Uani 1 d . . .
C21 C 0.1959(2) 0.8044(2) 0.44337(13) 0.0174(4) Uani 1 d . . .
C22 C 0.3130(2) 0.7782(3) 0.38027(15) 0.0249(4) Uani 1 d D . .
H22A H 0.387(2) 0.844(2) 0.3894(18) 0.021(7) Uiso 1 d D . .
H22B H 0.276(3) 0.788(4) 0.3201(11) 0.033(8) Uiso 1 d D . .
H22C H 0.352(3) 0.686(2) 0.386(2) 0.039(8) Uiso 1 d D . .
C23 C 0.1362(3) 0.9566(2) 0.42597(16) 0.0261(4) Uani 1 d D . .
H23A H 0.106(3) 0.965(3) 0.3642(10) 0.025(7) Uiso 1 d D . .
H23B H 0.204(3) 1.028(3) 0.441(2) 0.030(7) Uiso 1 d D . .
H23C H 0.057(2) 0.973(4) 0.4587(19) 0.039(8) Uiso 1 d D . .
C24 C 0.0785(2) 0.6927(2) 0.42371(16) 0.0267(5) Uani 1 d D . .
H24A H 0.041(3) 0.701(3) 0.3629(11) 0.036(8) Uiso 1 d D . .
H24B H 0.005(3) 0.701(4) 0.4622(19) 0.051(10) Uiso 1 d D . .
H24C H 0.114(3) 0.600(2) 0.437(2) 0.031(7) Uiso 1 d D . .
C25 C 0.3330(3) 0.3293(2) 0.49483(15) 0.0227(4) Uani 1 d D . .
H25A H 0.368(3) 0.419(2) 0.480(2) 0.035(8) Uiso 1 d D . .
H25B H 0.250(2) 0.310(3) 0.4572(16) 0.024(7) Uiso 1 d D . .
H25C H 0.405(2) 0.263(3) 0.4851(19) 0.026(7) Uiso 1 d D . .
C26 C 0.2585(3) 0.1509(3) 0.83442(16) 0.0298(5) Uani 1 d D . .
H26A H 0.171(2) 0.108(4) 0.841(3) 0.061(11) Uiso 1 d D . .
H26B H 0.280(4) 0.206(3) 0.8864(15) 0.045(9) Uiso 1 d D . .
H26C H 0.323(3) 0.076(2) 0.834(2) 0.033(8) Uiso 1 d D . .
C27 C -0.0282(2) 0.3556(3) 0.84551(17) 0.0266(4) Uani 1 d D . .
H27A H -0.019(3) 0.285(3) 0.8909(16) 0.038(8) Uiso 1 d D . .
H27B H -0.024(3) 0.315(4) 0.7876(13) 0.038(8) Uiso 1 d D . .
H27C H -0.116(2) 0.400(3) 0.847(2) 0.038(8) Uiso 1 d D . .
C28 C 0.2818(3) 0.8131(3) 0.96897(16) 0.0290(5) Uani 1 d D . .
H28A H 0.361(3) 0.856(4) 0.946(2) 0.056(11) Uiso 1 d D . .
H28B H 0.304(4) 0.793(4) 1.0304(11) 0.048(9) Uiso 1 d D . .
H28C H 0.215(3) 0.887(3) 0.965(3) 0.053(10) Uiso 1 d D . .
C29 C 0.7013(2) 0.8631(3) 0.82033(15) 0.0246(4) Uani 1 d . . .
C30 C 0.7188(3) 0.7810(3) 0.91077(17) 0.0310(5) Uani 1 d D . .
H30A H 0.786(3) 0.827(3) 0.9501(17) 0.034(8) Uiso 1 d D . .
H30B H 0.743(3) 0.6855(18) 0.901(2) 0.033(8) Uiso 1 d D . .
H30C H 0.633(2) 0.786(4) 0.938(2) 0.046(9) Uiso 1 d D . .
C31 C 0.6575(3) 1.0191(3) 0.8377(2) 0.0352(6) Uani 1 d D . .
H31A H 0.640(4) 1.069(3) 0.7826(14) 0.043(9) Uiso 1 d D . .
H31B H 0.733(2) 1.064(3) 0.8712(19) 0.039(8) Uiso 1 d D . .
H31C H 0.580(3) 1.028(4) 0.872(2) 0.050(10) Uiso 1 d D . .
C32 C 0.8417(3) 0.8632(3) 0.7747(2) 0.0377(6) Uani 1 d D . .
H32A H 0.915(3) 0.899(3) 0.8135(18) 0.039(9) Uiso 1 d D . .
H32B H 0.831(3) 0.916(3) 0.7203(14) 0.033(8) Uiso 1 d D . .
H32C H 0.872(3) 0.770(2) 0.766(2) 0.034(8) Uiso 1 d D . .
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
O1 C5 1.363(2) . ?
O1 C2 1.454(3) . ?
C2 C3 1.541(3) . ?
C2 H2A 0.98(3) . ?
C2 H2B 0.96(3) . ?
C3 N4 1.486(3) . ?
C3 C21 1.545(3) . ?
C3 H3 0.88(2) . ?
N4 C5 1.269(3) . ?
C5 C6 1.471(3) . ?
C6 C7 1.369(3) . ?
C6 C10 1.444(3) . ?
C7 C25 1.502(3) . ?
C7 S8 1.718(2) . ?
S8 C9 1.726(2) . ?
C9 C10 1.366(3) . ?
C9 C26 1.496(3) . ?
C10 C11 1.481(3) . ?
C11 C12 1.370(3) . ?
C11 C15 1.444(3) . ?
C12 C27 1.494(3) . ?
C12 S13 1.727(2) . ?
S13 C14 1.725(2) . ?
C14 C15 1.364(3) . ?
C14 C28 1.497(3) . ?
C15 C16 1.471(3) . ?
C16 N17 1.270(3) . ?
C16 O20 1.367(2) . ?
N17 C18 1.481(3) . ?
C18 C19 1.536(3) . ?
C18 C29 1.547(3) . ?
C18 H18 0.88(3) . ?
C19 O20 1.456(3) . ?
C19 H19A 0.98(2) . ?
C19 H19B 0.93(3) . ?
C21 C22 1.525(3) . ?
C21 C24 1.526(3) . ?
C21 C23 1.528(3) . ?
C22 H22A 0.93(3) . ?
C22 H22B 0.93(3) . ?
C22 H22C 0.93(3) . ?
C23 H23A 0.93(3) . ?
C23 H23B 0.93(3) . ?
C23 H23C 0.94(3) . ?
C24 H24A 0.94(3) . ?
C24 H24B 0.94(3) . ?
C24 H24C 0.93(3) . ?
C25 H25A 0.93(3) . ?
C25 H25B 0.94(3) . ?
C25 H25C 0.93(3) . ?
C26 H26A 0.93(3) . ?
C26 H26B 0.92(3) . ?
C26 H26C 0.92(3) . ?
C27 H27A 0.93(3) . ?
C27 H27B 0.93(3) . ?
C27 H27C 0.92(3) . ?
C28 H28A 0.94(3) . ?
C28 H28B 0.93(3) . ?
C28 H28C 0.93(3) . ?
C29 C30 1.527(3) . ?
C29 C31 1.528(4) . ?
C29 C32 1.539(4) . ?
C30 H30A 0.92(3) . ?
C30 H30B 0.93(3) . ?
C30 H30C 0.94(3) . ?
C31 H31A 0.94(3) . ?
C31 H31B 0.93(3) . ?
C31 H31C 0.93(3) . ?
C32 H32A 0.92(3) . ?
C32 H32B 0.93(3) . ?
C32 H32C 0.93(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9801734
