#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/08/4020830.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_4020830
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            'C26 H24 N2 O4 S'
_chemical_formula_weight         460.53
_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                 98.69(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.0372(12)
_cell_length_b                   23.824(5)
_cell_length_c                   9.899(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1174.3(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.302
_refine_ls_R_factor_obs          0.0441
_refine_ls_wR_factor_obs         0.1163
_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               4020830
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
S1 S 0.0989(4) 0.23695(6) 0.4542(2) 0.1003(6) Uani 1 d . .
N1 N -0.7633(6) 0.58401(13) 0.1815(3) 0.0475(8) Uani 1 d . .
H1A H -0.9207(6) 0.58327(13) 0.2051(3) 0.057 Uiso 1 calc R .
O1 O -0.1389(7) 0.32259(13) 0.2484(3) 0.0736(10) Uani 1 d . .
C1 C 0.0780(15) 0.2133(2) 0.6128(7) 0.101(2) Uani 1 d . .
H1B H 0.1591(15) 0.1805(2) 0.6491(7) 0.121 Uiso 1 calc R .
N2 N -1.1204(7) 0.4212(2) 0.0552(3) 0.0554(9) Uani 1 d . .
H2A H -1.1940(7) 0.3971(2) 0.1024(3) 0.066 Uiso 1 calc R .
O2 O -0.3214(5) 0.58844(12) 0.2549(3) 0.0518(7) Uani 1 d . .
C2 C -0.0662(15) 0.2467(3) 0.6795(6) 0.103(2) Uani 1 d . .
H2B H -0.0982(15) 0.2397(3) 0.7681(6) 0.123 Uiso 1 calc R .
O3 O -0.7984(12) 0.6897(2) 0.0491(5) 0.131(2) Uani 1 d . .
C3 C -0.1663(12) 0.2938(2) 0.6032(5) 0.0757(15) Uani 1 d . .
H3A H -0.2723(12) 0.3212(2) 0.6352(5) 0.091 Uiso 1 calc R .
O4 O -0.5540(7) 0.65559(15) -0.0951(4) 0.0861(12) Uani 1 d . .
C4 C -0.0899(9) 0.2946(2) 0.4763(5) 0.0547(11) Uani 1 d . .
C5 C -0.1691(9) 0.3340(2) 0.3665(4) 0.0528(11) Uani 1 d . .
C6 C -0.2920(8) 0.3888(2) 0.3961(4) 0.0477(10) Uani 1 d . .
C7 C -0.5245(9) 0.4061(2) 0.3121(4) 0.0540(11) Uani 1 d . .
H7A H -0.6103(9) 0.3820(2) 0.2457(4) 0.065 Uiso 1 calc R .
C8 C -0.6272(8) 0.4586(2) 0.3270(4) 0.0520(10) Uani 1 d . .
H8A H -0.7870(8) 0.4690(2) 0.2730(4) 0.062 Uiso 1 calc R .
C9 C -0.4974(8) 0.4964(2) 0.4210(4) 0.0453(10) Uani 1 d . .
C10 C -0.2704(9) 0.4786(2) 0.5053(4) 0.0541(11) Uani 1 d . .
H10A H -0.1834(9) 0.5032(2) 0.5705(4) 0.065 Uiso 1 calc R .
C11 C -0.1678(9) 0.4247(2) 0.4950(4) 0.0555(11) Uani 1 d . .
H11A H -0.0170(9) 0.4130(2) 0.5544(4) 0.067 Uiso 1 calc R .
C12 C -0.5997(8) 0.5571(2) 0.4169(4) 0.0496(10) Uani 1 d . .
H12A H -0.7941(8) 0.5564(2) 0.4175(4) 0.059 Uiso 1 calc R .
C13 C -0.4721(12) 0.5945(2) 0.5329(5) 0.0732(14) Uani 1 d . .
H13A H -0.5081(12) 0.5795(2) 0.6183(5) 0.110 Uiso 1 calc R .
H13B H -0.5460(12) 0.6317(2) 0.5206(5) 0.110 Uiso 1 calc R .
H13C H -0.2816(12) 0.5961(2) 0.5332(5) 0.110 Uiso 1 calc R .
C14 C -0.5488(7) 0.57905(15) 0.2780(4) 0.0416(9) Uani 1 d . .
C15 C -0.7402(7) 0.5906(2) 0.0385(4) 0.0434(9) Uani 1 d . .
H15A H -0.5817(7) 0.5696(2) 0.0208(4) 0.052 Uiso 1 calc R .
C16 C -0.7015(9) 0.6514(2) 0.0022(4) 0.0542(11) Uani 1 d . .
C17 C -0.4945(15) 0.7125(3) -0.1386(8) 0.120(3) Uani 1 d . .
H17A H -0.3855(15) 0.7104(3) -0.2101(8) 0.180 Uiso 1 calc R .
H17B H -0.3996(15) 0.7328(3) -0.0624(8) 0.180 Uiso 1 calc R .
H17C H -0.6593(15) 0.7316(3) -0.1718(8) 0.180 Uiso 1 calc R .
C18 C -0.9876(8) 0.5655(2) -0.0515(4) 0.0551(11) Uani 1 d . .
H18A H -1.1476(8) 0.5844(2) -0.0314(4) 0.066 Uiso 1 calc R .
H18B H -0.9736(8) 0.5724(2) -0.1468(4) 0.066 Uiso 1 calc R .
C19 C -1.0165(8) 0.5045(2) -0.0306(4) 0.0474(10) Uani 1 d . .
C20 C -1.1604(8) 0.4780(2) 0.0559(4) 0.0527(11) Uani 1 d . .
H20A H -1.2719(8) 0.4962(2) 0.1089(4) 0.063 Uiso 1 calc R .
C21 C -0.8755(7) 0.4606(2) -0.0902(4) 0.0469(10) Uani 1 d . .
C22 C -0.9445(8) 0.4094(2) -0.0326(4) 0.0512(11) Uani 1 d . .
C23 C -0.8397(10) 0.3588(2) -0.0672(5) 0.0640(13) Uani 1 d . .
H23A H -0.8871(10) 0.3254(2) -0.0286(5) 0.077 Uiso 1 calc R .
C24 C -0.6636(11) 0.3591(2) -0.1604(6) 0.0766(15) Uani 1 d . .
H24A H -0.5923(11) 0.3254(2) -0.1858(6) 0.092 Uiso 1 calc R .
C25 C -0.5903(10) 0.4087(3) -0.2173(5) 0.0713(14) Uani 1 d . .
H25A H -0.4678(10) 0.4078(3) -0.2787(5) 0.086 Uiso 1 calc R .
C26 C -0.6942(8) 0.4591(2) -0.1850(4) 0.0603(12) Uani 1 d . .
H26A H -0.6455(8) 0.4920(2) -0.2254(4) 0.072 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 1.686(7) . ?
S1 C4 1.704(4) . ?
N1 C14 1.335(5) . ?
N1 C15 1.446(5) . ?
O1 C5 1.232(5) . ?
C1 C2 1.320(8) . ?
N2 C22 1.361(5) . ?
N2 C20 1.368(6) . ?
O2 C14 1.222(4) . ?
C2 C3 1.403(8) . ?
O3 C16 1.165(5) . ?
C3 C4 1.368(6) . ?
O4 C16 1.306(5) . ?
O4 C17 1.467(6) . ?
C4 C5 1.446(6) . ?
C5 C6 1.493(6) . ?
C6 C11 1.376(6) . ?
C6 C7 1.392(6) . ?
C7 C8 1.369(6) . ?
C8 C9 1.386(6) . ?
C9 C10 1.376(6) . ?
C9 C12 1.536(6) . ?
C10 C11 1.395(6) . ?
C12 C13 1.518(6) . ?
C12 C14 1.528(5) . ?
C15 C16 1.512(6) . ?
C15 C18 1.539(6) . ?
C18 C19 1.478(6) . ?
C19 C20 1.359(6) . ?
C19 C21 1.439(6) . ?
C21 C26 1.406(6) . ?
C21 C22 1.413(6) . ?
C22 C23 1.379(6) . ?
C23 C24 1.373(7) . ?
C24 C25 1.382(8) . ?
C25 C26 1.366(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21176795
