#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/08/4020831.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_4020831
loop_
_publ_author_name
'Julia Pérez-Prieto'
'Agustín Lahoz'
'Francisco Boscá'
'Ramón Martínez-Mañez'
'Miguel A. Miranda'
_publ_section_title
;
 Stereodifferentiation in the Decay of Triplets and Biradicals
 Involved in Intramolecular Hydrogen Transfer
 from Phenols or Indoles to π,π* Aromatic Ketones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              374
_journal_page_last               381
_journal_paper_doi               10.1021/jo0356199
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C24 H23 N O5 S'
_chemical_formula_weight         437.49
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                78.40(2)
_cell_angle_beta                 76.73(2)
_cell_angle_gamma                87.96(3)
_cell_formula_units_Z            1
_cell_length_a                   7.902(2)
_cell_length_b                   8.256(3)
_cell_length_c                   8.859(3)
_cell_measurement_temperature    298(2)
_cell_volume                     551.0(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.318
_refine_ls_R_factor_obs          0.0327
_refine_ls_wR_factor_obs         0.0910
_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 
;
_cod_database_code               4020831
loop_
_symmetry_equiv_pos_as_xyz
'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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
S1 S 0.88646(8) 0.25157(7) 0.12381(7) 0.0621(2) Uani 1 d . .
N1 N 1.1821(2) 1.0598(2) 0.6339(2) 0.0465(4) Uani 1 d . .
H1A H 1.1280(2) 1.1347(2) 0.5812(2) 0.056 Uiso 1 calc R .
O1 O 1.0215(3) 0.2746(2) 0.4013(2) 0.0711(5) Uani 1 d . .
O2 O 1.1575(3) 0.8328(2) 0.8259(2) 0.0772(6) Uani 1 d . .
O3 O 1.5678(3) 1.2048(3) 0.7136(4) 0.1009(8) Uani 1 d . .
O4 O 1.3127(3) 1.3184(3) 0.7106(3) 0.0868(7) Uani 1 d . .
O5 O 1.2365(3) 0.6635(2) 0.0976(2) 0.0691(5) Uani 1 d . .
H5A H 1.2105(3) 0.7138(2) 0.0165(2) 0.104 Uiso 1 calc R .
C1 C 0.7226(4) 0.3189(3) 0.0329(3) 0.0623(7) Uani 1 d . .
H1A H 0.6968(4) 0.2742(3) -0.0477(3) 0.075 Uiso 1 calc R .
C2 C 0.6345(3) 0.4437(3) 0.0899(3) 0.0589(6) Uani 1 d . .
H2A H 0.5398(3) 0.4941(3) 0.0545(3) 0.071 Uiso 1 calc R .
C3 C 0.7014(3) 0.4896(3) 0.2097(3) 0.0532(6) Uani 1 d . .
H3A H 0.6560(3) 0.5744(3) 0.2615(3) 0.064 Uiso 1 calc R .
C4 C 0.8389(3) 0.3976(3) 0.2415(3) 0.0452(5) Uani 1 d . .
C5 C 0.9321(3) 0.3943(3) 0.3673(3) 0.0473(5) Uani 1 d . .
C6 C 0.9135(3) 0.5323(3) 0.4564(3) 0.0438(5) Uani 1 d . .
C7 C 0.8917(3) 0.6976(3) 0.3901(3) 0.0471(5) Uani 1 d . .
H7A H 0.8805(3) 0.7260(3) 0.2858(3) 0.056 Uiso 1 calc R .
C8 C 0.8866(3) 0.8188(3) 0.4766(3) 0.0503(6) Uani 1 d . .
H8A H 0.8743(3) 0.9284(3) 0.4291(3) 0.060 Uiso 1 calc R .
C9 C 0.8993(3) 0.7816(3) 0.6328(3) 0.0457(5) Uani 1 d . .
C10 C 0.9191(3) 0.6163(3) 0.6995(3) 0.0524(6) Uani 1 d . .
H10A H 0.9272(3) 0.5878(3) 0.8046(3) 0.063 Uiso 1 calc R .
C11 C 0.9268(3) 0.4946(3) 0.6130(3) 0.0506(5) Uani 1 d . .
H11A H 0.9413(3) 0.3853(3) 0.6601(3) 0.061 Uiso 1 calc R .
C12 C 0.9040(3) 0.9166(3) 0.7259(3) 0.0513(6) Uani 1 d . .
H12A H 0.8684(3) 1.0207(3) 0.6669(3) 0.062 Uiso 1 calc R .
C13 C 0.7837(5) 0.8802(4) 0.8911(4) 0.0805(9) Uani 1 d . .
H13A H 0.6661(5) 0.8694(4) 0.8820(4) 0.121 Uiso 1 calc R .
H13B H 0.7915(5) 0.9692(4) 0.9442(4) 0.121 Uiso 1 calc R .
H13C H 0.8180(5) 0.7791(4) 0.9507(4) 0.121 Uiso 1 calc R .
C14 C 1.0908(3) 0.9344(3) 0.7352(3) 0.0485(5) Uani 1 d . .
C15 C 1.3690(3) 1.0745(3) 0.6096(3) 0.0539(6) Uani 1 d . .
H15A H 1.4118(3) 0.9677(3) 0.6565(3) 0.065 Uiso 1 calc R .
C16 C 1.4283(3) 1.2053(3) 0.6846(3) 0.0569(6) Uani 1 d . .
C17 C 1.3598(6) 1.4500(5) 0.7807(7) 0.1104(15) Uani 1 d . .
H17A H 1.2652(6) 1.5258(5) 0.7943(7) 0.166 Uiso 1 calc R .
H17B H 1.4610(6) 1.5076(5) 0.7123(7) 0.166 Uiso 1 calc R .
H17C H 1.3843(6) 1.4035(5) 0.8817(7) 0.166 Uiso 1 calc R .
C18 C 1.4528(4) 1.1089(4) 0.4319(3) 0.0656(7) Uani 1 d . .
H18A H 1.4240(4) 1.2203(4) 0.3859(3) 0.079 Uiso 1 calc R .
H18B H 1.5781(4) 1.1039(4) 0.4179(3) 0.079 Uiso 1 calc R .
C19 C 1.3965(3) 0.9898(3) 0.3430(3) 0.0574(6) Uani 1 d . .
C20 C 1.3939(4) 0.8201(3) 0.3955(3) 0.0609(6) Uani 1 d . .
H20A H 1.4307(4) 0.7768(3) 0.4877(3) 0.073 Uiso 1 calc R .
C21 C 1.3382(3) 0.7127(3) 0.3148(3) 0.0579(6) Uani 1 d . .
H21A H 1.3341(3) 0.5994(3) 0.3550(3) 0.069 Uiso 1 calc R .
C22 C 1.2888(3) 0.7737(3) 0.1748(3) 0.0540(6) Uani 1 d . .
C23 C 1.2886(4) 0.9438(4) 0.1210(3) 0.0628(7) Uani 1 d . .
H23A H 1.2544(4) 0.9869(4) 0.0274(3) 0.075 Uiso 1 calc R .
C24 C 1.3393(4) 1.0496(3) 0.2060(3) 0.0630(7) Uani 1 d . .
H24A H 1.3347(4) 1.1633(3) 0.1703(3) 0.076 Uiso 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 C1 1.698(3) . ?
S1 C4 1.725(2) . ?
N1 C14 1.334(3) . ?
N1 C15 1.449(3) . ?
O1 C5 1.222(3) . ?
O2 C14 1.233(3) . ?
O3 C16 1.188(3) . ?
O4 C16 1.300(3) . ?
O4 C17 1.452(4) . ?
O5 C22 1.369(3) . ?
C1 C2 1.341(4) . ?
C2 C3 1.408(4) . ?
C3 C4 1.354(4) . ?
C4 C5 1.466(3) . ?
C5 C6 1.496(3) . ?
C6 C11 1.388(3) . ?
C6 C7 1.394(3) . ?
C7 C8 1.372(3) . ?
C8 C9 1.382(3) . ?
C9 C10 1.393(3) . ?
C9 C12 1.520(3) . ?
C10 C11 1.372(3) . ?
C12 C14 1.511(4) . ?
C12 C13 1.530(4) . ?
C15 C16 1.515(3) . ?
C15 C18 1.533(4) . ?
C18 C19 1.513(4) . ?
C19 C20 1.384(4) . ?
C19 C24 1.385(4) . ?
C20 C21 1.385(4) . ?
C21 C22 1.380(4) . ?
C22 C23 1.389(4) . ?
C23 C24 1.385(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21176793
