#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/08/4020832.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_4020832
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                77.78(5)
_cell_angle_beta                 78.13(5)
_cell_angle_gamma                89.88(5)
_cell_formula_units_Z            1
_cell_length_a                   8.056(5)
_cell_length_b                   8.326(5)
_cell_length_c                   8.751(6)
_cell_measurement_temperature    293(2)
_cell_volume                     560.9(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.295
_refine_ls_R_factor_obs          0.0490
_refine_ls_wR_factor_obs         0.1271
_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               4020832
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 0.70658(14) 0.56706(14) 0.81380(13) 0.0633(4) Uani 1 d . .
O1 O 0.7161(4) 0.7064(5) 1.0892(4) 0.0755(10) Uani 1 d . .
O2 O 1.3252(4) 0.9111(4) 1.5039(4) 0.0686(9) Uani 1 d . .
O3 O 1.6319(6) 1.2573(5) 1.4113(5) 0.0939(13) Uani 1 d . .
O4 O 1.7414(5) 1.0092(5) 1.4351(5) 0.0817(11) Uani 1 d . .
O5 O 1.1021(4) 0.9321(5) 0.7821(4) 0.0713(9) Uani 1 d . .
H5A H 1.1670(4) 0.9358(5) 0.6958(4) 0.107 Uiso 1 calc R .
N1 N 1.5213(4) 0.9025(4) 1.2852(4) 0.0487(8) Uani 1 d . .
H1A H 1.5733(4) 0.8411(4) 1.2247(4) 0.058 Uiso 1 calc R .
C1 C 0.7744(7) 0.4118(6) 0.7261(6) 0.0638(13) Uani 1 d . .
H1A H 0.7344(7) 0.3881(6) 0.6406(6) 0.077 Uiso 1 calc R .
C2 C 0.8940(7) 0.3239(6) 0.7924(6) 0.0650(13) Uani 1 d . .
H2A H 0.9431(7) 0.2322(6) 0.7598(6) 0.078 Uiso 1 calc R .
C3 C 0.9338(6) 0.3892(5) 0.9167(6) 0.0548(11) Uani 1 d . .
H3A H 1.0146(6) 0.3463(5) 0.9745(6) 0.066 Uiso 1 calc R .
C4 C 0.8423(5) 0.5217(5) 0.9437(5) 0.0488(10) Uani 1 d . .
C5 C 0.8359(6) 0.6180(6) 1.0652(5) 0.0512(11) Uani 1 d . .
C6 C 0.9739(5) 0.6122(5) 1.1581(5) 0.0473(10) Uani 1 d . .
C7 C 0.9310(6) 0.6397(6) 1.3121(5) 0.0559(11) Uani 1 d . .
H7A H 0.8180(6) 0.6511(6) 1.3583(5) 0.067 Uiso 1 calc R .
C8 C 1.0568(6) 0.6502(6) 1.3972(5) 0.0561(12) Uani 1 d . .
H8A H 1.0267(6) 0.6694(6) 1.5000(5) 0.067 Uiso 1 calc R .
C9 C 1.2242(5) 0.6331(5) 1.3333(5) 0.0452(10) Uani 1 d . .
C10 C 1.2667(6) 0.6063(5) 1.1796(5) 0.0485(10) Uani 1 d . .
H10A H 1.3800(6) 0.5966(5) 1.1333(5) 0.058 Uiso 1 calc R .
C11 C 1.1408(6) 0.5936(5) 1.0932(5) 0.0498(11) Uani 1 d . .
H11A H 1.1706(6) 0.5724(5) 0.9911(5) 0.060 Uiso 1 calc R .
C12 C 1.3642(6) 0.6489(5) 1.4240(5) 0.0543(11) Uani 1 d . .
H12A H 1.4672(6) 0.6026(5) 1.3721(5) 0.065 Uiso 1 calc R .
C13 C 1.3179(8) 0.5590(8) 1.6009(7) 0.090(2) Uani 1 d . .
H13A H 1.4102(8) 0.5731(8) 1.6517(7) 0.134 Uiso 1 calc R .
H13B H 1.2970(8) 0.4440(8) 1.6078(7) 0.134 Uiso 1 calc R .
H13C H 1.2178(8) 0.6039(8) 1.6535(7) 0.134 Uiso 1 calc R .
C14 C 1.4006(5) 0.8338(5) 1.4109(5) 0.0466(10) Uani 1 d . .
C15 C 1.5684(6) 1.0772(5) 1.2465(5) 0.0565(11) Uani 1 d . .
H15A H 1.6588(6) 1.0944(5) 1.1500(5) 0.068 Uiso 1 calc R .
C16 C 1.6482(6) 1.1267(6) 1.3754(6) 0.0610(12) Uani 1 d . .
C17 C 1.8299(8) 1.0412(10) 1.5530(9) 0.099(2) Uani 1 d . .
H17A H 1.8930(8) 0.9472(10) 1.5872(9) 0.149 Uiso 1 calc R .
H17B H 1.7495(8) 1.0625(10) 1.6431(9) 0.149 Uiso 1 calc R .
H17C H 1.9065(8) 1.1353(10) 1.5074(9) 0.149 Uiso 1 calc R .
C18 C 1.4280(7) 1.1886(6) 1.2027(6) 0.0701(13) Uani 1 d . .
H18A H 1.3456(7) 1.1938(6) 1.2992(6) 0.084 Uiso 1 calc R .
H18B H 1.4761(7) 1.2989(6) 1.1546(6) 0.084 Uiso 1 calc R .
C19 C 1.3388(6) 1.1287(5) 1.0873(5) 0.0582(12) Uani 1 d . .
C20 C 1.4254(7) 1.1246(8) 0.9349(6) 0.080(2) Uani 1 d . .
H20A H 1.5373(7) 1.1652(8) 0.9006(6) 0.096 Uiso 1 calc R .
C21 C 1.3469(7) 1.0604(8) 0.8320(6) 0.080(2) Uani 1 d . .
H21A H 1.4070(7) 1.0591(8) 0.7295(6) 0.097 Uiso 1 calc R .
C22 C 1.1835(6) 0.9994(5) 0.8793(5) 0.0536(11) Uani 1 d . .
C23 C 1.0929(6) 1.0083(5) 1.0291(5) 0.0555(11) Uani 1 d . .
H23A H 0.9791(6) 0.9733(5) 1.0609(5) 0.067 Uiso 1 calc R .
C24 C 1.1729(6) 1.0700(5) 1.1317(5) 0.0572(12) Uani 1 d . .
H24A H 1.1123(6) 1.0717(5) 1.2340(5) 0.069 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 1.675(6) . ?
S1 C4 1.720(4) . ?
O1 C5 1.224(5) . ?
O2 C14 1.209(5) . ?
O3 C16 1.194(6) . ?
O4 C16 1.317(6) . ?
O4 C17 1.437(6) . ?
O5 C22 1.379(5) . ?
N1 C14 1.334(5) . ?
N1 C15 1.454(5) . ?
C1 C2 1.359(7) . ?
C2 C3 1.406(6) . ?
C3 C4 1.361(6) . ?
C4 C5 1.454(6) . ?
C5 C6 1.502(6) . ?
C6 C11 1.370(6) . ?
C6 C7 1.388(6) . ?
C7 C8 1.388(6) . ?
C8 C9 1.369(6) . ?
C9 C10 1.383(6) . ?
C9 C12 1.528(6) . ?
C10 C11 1.401(6) . ?
C12 C13 1.539(7) . ?
C12 C14 1.543(6) . ?
C15 C18 1.520(7) . ?
C15 C16 1.534(6) . ?
C18 C19 1.516(6) . ?
C19 C24 1.372(7) . ?
C19 C20 1.379(7) . ?
C20 C21 1.391(7) . ?
C21 C22 1.361(7) . ?
C22 C23 1.380(6) . ?
C23 C24 1.386(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21176794
