#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/09/4020970.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_4020970
loop_
_publ_author_name
'Rosa L. Meza-León'
'David Crich'
'Sylvain Bernès'
'Leticia Quintero'
_publ_section_title
;
 Endo-Selective Quenching of Hexahydropyrrolo[2,3-b]indole-Based
 N-Acyliminium Ions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3976
_journal_page_last               3978
_journal_paper_doi               10.1021/jo049757p
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C24 H22 N2 O4 S Se'
_chemical_formula_weight         513.46
_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                 97.238(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2087(8)
_cell_length_b                   9.4196(7)
_cell_length_c                   16.7486(13)
_cell_measurement_temperature    299(2)
_cell_volume                     1128.22(17)
_diffrn_ambient_temperature      299(2)
_exptl_crystal_density_diffrn    1.511
_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               4020970
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.83576(4) 0.48709(3) 0.579057(15) 0.04817(10) Uani 1 1 d . . .
S1 S 0.81673(10) 0.13187(7) 0.84814(4) 0.03905(14) Uani 1 1 d . . .
N1 N 0.6311(3) 0.2505(2) 0.63531(13) 0.0402(5) Uani 1 1 d . . .
C2 C 0.5992(4) 0.3841(3) 0.59362(16) 0.0413(5) Uani 1 1 d . . .
H2A H 0.5280 0.3669 0.5407 0.050 Uiso 1 1 calc R . .
C3 C 0.4766(4) 0.4644(3) 0.64585(18) 0.0483(7) Uani 1 1 d . . .
H3A H 0.3456 0.4412 0.6310 0.058 Uiso 1 1 calc R . .
H3B H 0.4929 0.5661 0.6411 0.058 Uiso 1 1 calc R . .
C3A C 0.5462(4) 0.4126(3) 0.73231(17) 0.0421(6) Uani 1 1 d . . .
H3AA H 0.4467 0.4164 0.7671 0.051 Uiso 1 1 calc R . .
C3B C 0.7211(4) 0.4846(4) 0.77055(14) 0.0425(5) Uani 1 1 d . . .
C4 C 0.7574(6) 0.6286(4) 0.7862(2) 0.0589(8) Uani 1 1 d . . .
H4A H 0.6634 0.6956 0.7740 0.071 Uiso 1 1 calc R . .
C5 C 0.9315(7) 0.6702(4) 0.8195(3) 0.0689(10) Uani 1 1 d . . .
H5A H 0.9553 0.7656 0.8308 0.083 Uiso 1 1 calc R . .
C6 C 1.0731(6) 0.5712(4) 0.8366(3) 0.0650(10) Uani 1 1 d . . .
H6A H 1.1913 0.6018 0.8586 0.078 Uiso 1 1 calc R . .
C7 C 1.0429(5) 0.4283(4) 0.8219(2) 0.0515(7) Uani 1 1 d . . .
H7A H 1.1388 0.3624 0.8328 0.062 Uiso 1 1 calc R . .
C7A C 0.8634(4) 0.3866(3) 0.79005(16) 0.0391(5) Uani 1 1 d . . .
N8 N 0.7989(3) 0.2451(2) 0.77154(13) 0.0362(4) Uani 1 1 d . . .
C8A C 0.6130(4) 0.2581(3) 0.72112(15) 0.0372(5) Uani 1 1 d . . .
H8AA H 0.5231 0.1883 0.7366 0.045 Uiso 1 1 calc R . .
C9 C 0.6577(4) 0.1265(3) 0.59562(16) 0.0413(6) Uani 1 1 d . . .
O10 O 0.6570(4) 0.1173(3) 0.52328(12) 0.0548(5) Uani 1 1 d . . .
O11 O 0.6852(3) 0.0189(2) 0.64723(12) 0.0472(5) Uani 1 1 d . . .
C12 C 0.7269(5) -0.1157(3) 0.6142(2) 0.0506(7) Uani 1 1 d . . .
H12B H 0.7440 -0.1852 0.6563 0.076 Uiso 1 1 calc R . .
H12C H 0.8393 -0.1081 0.5892 0.076 Uiso 1 1 calc R . .
H12D H 0.6254 -0.1440 0.5747 0.076 Uiso 1 1 calc R . .
C13 C 0.8137(3) 0.4943(4) 0.46362(15) 0.0447(5) Uani 1 1 d . . .
C14 C 0.7745(5) 0.3755(4) 0.4163(2) 0.0558(8) Uani 1 1 d . . .
H14A H 0.7525 0.2885 0.4397 0.067 Uiso 1 1 calc R . .
C14' C 0.8552(5) 0.6234(4) 0.4285(2) 0.0544(7) Uani 1 1 d . . .
H14B H 0.8834 0.7032 0.4604 0.065 Uiso 1 1 calc R . .
C15 C 0.7684(6) 0.3876(5) 0.3323(2) 0.0673(10) Uani 1 1 d . . .
H15A H 0.7352 0.3096 0.2995 0.081 Uiso 1 1 calc R . .
C15' C 0.8541(5) 0.6314(5) 0.3461(2) 0.0654(10) Uani 1 1 d . . .
H15B H 0.8826 0.7168 0.3227 0.078 Uiso 1 1 calc R . .
C16 C 0.8112(5) 0.5145(6) 0.2985(2) 0.0696(12) Uani 1 1 d . . .
H16B H 0.8110 0.5212 0.2431 0.083 Uiso 1 1 calc R . .
O17 O 1.0112(3) 0.1258(3) 0.87811(13) 0.0540(5) Uani 1 1 d . . .
O18 O 0.7199(3) 0.0056(2) 0.82097(12) 0.0518(5) Uani 1 1 d . . .
C19 C 0.6973(4) 0.2103(3) 0.92321(15) 0.0372(5) Uani 1 1 d . . .
C20 C 0.7953(4) 0.2956(3) 0.98128(18) 0.0479(6) Uani 1 1 d . . .
H20C H 0.9219 0.3137 0.9806 0.058 Uiso 1 1 calc R . .
C20' C 0.5087(4) 0.1831(3) 0.9231(2) 0.0496(7) Uani 1 1 d . . .
H20D H 0.4451 0.1266 0.8831 0.060 Uiso 1 1 calc R . .
C21 C 0.6997(5) 0.3538(4) 1.0407(2) 0.0560(8) Uani 1 1 d . . .
H21B H 0.7618 0.4130 1.0798 0.067 Uiso 1 1 calc R . .
C21' C 0.4163(5) 0.2397(4) 0.9821(2) 0.0590(8) Uani 1 1 d . . .
H21C H 0.2894 0.2221 0.9822 0.071 Uiso 1 1 calc R . .
C22 C 0.5122(6) 0.3235(4) 1.0415(2) 0.0595(9) Uani 1 1 d . . .
H22B H 0.4499 0.3596 1.0824 0.071 Uiso 1 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
Se1 C13 1.921(3) . ?
Se1 C2 2.003(3) . ?
S1 O18 1.424(2) . ?
S1 O17 1.429(2) . ?
S1 N8 1.661(2) . ?
S1 C19 1.772(3) . ?
N1 C9 1.369(4) . ?
N1 C2 1.444(4) . ?
N1 C8A 1.461(3) . ?
C2 C3 1.520(4) . ?
C3 C3A 1.550(4) . ?
C3A C3B 1.502(4) . ?
C3A C8A 1.552(4) . ?
C3B C7A 1.388(4) . ?
C3B C4 1.400(5) . ?
C4 C5 1.365(6) . ?
C5 C6 1.385(6) . ?
C6 C7 1.381(5) . ?
C7 C7A 1.393(5) . ?
C7A N8 1.433(3) . ?
N8 C8A 1.496(3) . ?
C9 O10 1.214(3) . ?
C9 O11 1.331(4) . ?
O11 C12 1.430(4) . ?
C13 C14 1.380(5) . ?
C13 C14' 1.399(5) . ?
C14 C15 1.408(5) . ?
C14' C15' 1.381(5) . ?
C15 C16 1.374(7) . ?
C15' C16 1.372(7) . ?
C19 C20' 1.383(4) . ?
C19 C20 1.385(4) . ?
C20 C21 1.393(4) . ?
C20' C21' 1.367(5) . ?
C21 C22 1.384(5) . ?
C21' C22 1.385(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9573063
