#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/07/4020749.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_4020749
loop_
_publ_author_name
'M. Carmen Carreño'
'M. Jesús Sanz-Cuesta'
_publ_section_title
;
 Conjugate Additions of Me₂CuLi to Enantiopure
 γ-Hydroxy-δ-sulfinyl and Sulfonyl Pentenoates
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10036
_journal_page_last               10045
_journal_paper_doi               10.1021/jo051788c
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C13 H16 O3 S'
_chemical_formula_weight         252.32
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.27190(10)
_cell_length_b                   8.02290(10)
_cell_length_c                   30.5228(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1290.99(3)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.298
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4020749
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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
O1 O 1.0227(3) 1.23290(19) 0.71415(4) 0.0822(4) Uani 1 1 d . . .
O2 O 0.98093(18) 1.17470(14) 0.78453(3) 0.0557(3) Uani 1 1 d . . .
O3 O 1.1366(3) 1.13838(15) 0.90707(4) 0.0695(3) Uani 1 1 d . . .
S1 S 1.06491(6) 1.00271(4) 0.876192(10) 0.04965(12) Uani 1 1 d . . .
C1 C 0.9052(3) 1.24985(18) 0.74739(5) 0.0572(3) Uani 1 1 d . . .
C2 C 0.6698(4) 1.3495(2) 0.75606(6) 0.0662(4) Uani 1 1 d . . .
C3 C 0.5797(3) 1.29488(18) 0.80093(5) 0.0511(3) Uani 1 1 d . . .
C4 C 0.8211(2) 1.22291(17) 0.82123(4) 0.0464(3) Uani 1 1 d . . .
C5 C 0.4616(4) 1.4308(3) 0.82855(8) 0.0714(5) Uani 1 1 d . . .
C6 C 0.7755(3) 1.07124(19) 0.84956(5) 0.0504(3) Uani 1 1 d . . .
C7 C 0.9266(3) 0.83373(16) 0.90621(4) 0.0479(3) Uani 1 1 d . . .
C8 C 1.0360(4) 0.67909(19) 0.90048(5) 0.0593(4) Uani 1 1 d . . .
C9 C 0.9392(4) 0.54267(19) 0.92261(5) 0.0673(4) Uani 1 1 d . . .
C10 C 0.7334(4) 0.5584(2) 0.95040(5) 0.0642(4) Uani 1 1 d . . .
C11 C 0.6283(4) 0.7164(2) 0.95615(6) 0.0685(4) Uani 1 1 d . . .
C12 C 0.7232(3) 0.8534(2) 0.93441(6) 0.0615(4) Uani 1 1 d . . .
C13 C 0.6238(8) 0.4095(3) 0.97391(10) 0.0995(9) Uani 1 1 d . . .
H2A H 0.547(5) 1.324(3) 0.7314(8) 0.087(6) Uiso 1 1 d . . .
H2B H 0.718(6) 1.469(4) 0.7558(8) 0.100(8) Uiso 1 1 d . . .
H3 H 0.457(3) 1.204(2) 0.7986(5) 0.050(4) Uiso 1 1 d . . .
H4 H 0.912(4) 1.303(2) 0.8364(5) 0.050(4) Uiso 1 1 d . . .
H5A H 0.302(5) 1.486(3) 0.8127(6) 0.080(6) Uiso 1 1 d . . .
H5B H 0.419(5) 1.391(3) 0.8546(8) 0.082(6) Uiso 1 1 d . . .
H5C H 0.572(5) 1.514(3) 0.8307(7) 0.075(6) Uiso 1 1 d . . .
H6A H 0.721(4) 0.978(2) 0.8326(5) 0.056(4) Uiso 1 1 d . . .
H6B H 0.653(4) 1.106(2) 0.8734(6) 0.058(4) Uiso 1 1 d . . .
H8 H 1.178(5) 0.668(3) 0.8832(7) 0.076(6) Uiso 1 1 d . . .
H9 H 1.025(5) 0.440(3) 0.9192(7) 0.087(6) Uiso 1 1 d . . .
H11 H 0.487(4) 0.733(3) 0.9744(6) 0.078(6) Uiso 1 1 d . . .
H12 H 0.637(5) 0.956(3) 0.9380(7) 0.080(6) Uiso 1 1 d . . .
H13A H 0.679(6) 0.415(3) 1.0033(10) 0.102(8) Uiso 1 1 d . . .
H13B H 0.489(13) 0.386(8) 0.9671(18) 0.23(3) Uiso 1 1 d . . .
H13C H 0.720(8) 0.308(6) 0.9646(13) 0.165(16) Uiso 1 1 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 C1 1.1964(19) . ?
O2 C1 1.3447(17) . ?
O2 C4 1.4543(16) . ?
O3 S1 1.4887(12) . ?
S1 C7 1.7912(14) . ?
S1 C6 1.8139(14) . ?
C1 C2 1.500(2) . ?
C2 C3 1.514(2) . ?
C3 C5 1.512(2) . ?
C3 C4 1.5286(19) . ?
C4 C6 1.5119(19) . ?
C7 C8 1.379(2) . ?
C7 C12 1.384(2) . ?
C8 C9 1.384(2) . ?
C9 C10 1.383(3) . ?
C10 C11 1.394(3) . ?
C10 C13 1.509(3) . ?
C11 C12 1.378(2) . ?
