#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/13/4021337.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_4021337
loop_
_publ_author_name
'Alan R. Katritzky'
'Kavita Manju'
'Anna V. Gromova'
'Peter J. Steel'
_publ_section_title
;
 β-Acylvinyl Anion and Dianion Equivalents:
 Lithiation of 1-[(2EZ)-3-Chloroprop-2-enyl]-1H-1,2,3-benzotriazole:
 Preparation and Elaboration of 1-(2-Oxiranylvinyl)-1H-benzotriazoles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6018
_journal_page_last               6023
_journal_paper_doi               10.1021/jo049818j
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C23 H19 N3 O'
_chemical_formula_weight         353.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                76.2060(10)
_cell_angle_beta                 76.8860(10)
_cell_angle_gamma                72.7910(10)
_cell_formula_units_Z            2
_cell_length_a                   7.6278(7)
_cell_length_b                   9.6929(9)
_cell_length_c                   13.3975(12)
_cell_measurement_temperature    163(2)
_cell_volume                     905.77(14)
_diffrn_ambient_temperature      163(2)
_exptl_crystal_density_diffrn    1.296
_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               4021337
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_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 0.4723(2) 0.15171(17) 0.87177(12) 0.0290(4) Uani 1 1 d . . .
C1 C 0.4136(3) -0.1818(3) 0.80830(18) 0.0259(6) Uani 1 1 d . . .
C2 C 0.4210(3) -0.0446(3) 0.80087(19) 0.0261(6) Uani 1 1 d . . .
H2A H 0.4423 0.0125 0.7332 0.031 Uiso 1 1 calc R . .
C3 C 0.3984(3) 0.0238(3) 0.89058(19) 0.0261(6) Uani 1 1 d . . .
H3A H 0.4164 -0.0456 0.9581 0.031 Uiso 1 1 calc R . .
C4 C 0.2718(3) 0.1717(2) 0.89940(18) 0.0256(6) Uani 1 1 d . . .
C11 C 0.3864(4) -0.2921(3) 0.90578(19) 0.0352(6) Uani 1 1 d . . .
H11A H 0.3973 -0.2550 0.9654 0.053 Uiso 1 1 calc R . .
H11B H 0.4815 -0.3847 0.8997 0.053 Uiso 1 1 calc R . .
H11C H 0.2625 -0.3090 0.9161 0.053 Uiso 1 1 calc R . .
N11 N 0.4226(3) -0.2333(2) 0.71570(15) 0.0270(5) Uani 1 1 d . . .
N12 N 0.4956(3) -0.3793(2) 0.71280(17) 0.0353(5) Uani 1 1 d . . .
N13 N 0.4859(3) -0.4031(2) 0.62371(17) 0.0379(6) Uani 1 1 d . . .
C13A C 0.4036(3) -0.2719(3) 0.56561(19) 0.0309(6) Uani 1 1 d . . .
C14 C 0.3568(4) -0.2440(3) 0.4670(2) 0.0394(7) Uani 1 1 d . . .
H14A H 0.3832 -0.3199 0.4281 0.047 Uiso 1 1 calc R . .
C15 C 0.2712(4) -0.1024(4) 0.4291(2) 0.0437(7) Uani 1 1 d . . .
H15A H 0.2380 -0.0790 0.3617 0.052 Uiso 1 1 calc R . .
C16 C 0.2307(4) 0.0099(3) 0.4868(2) 0.0406(7) Uani 1 1 d . . .
H16A H 0.1710 0.1071 0.4573 0.049 Uiso 1 1 calc R . .
C17 C 0.2747(3) -0.0167(3) 0.5848(2) 0.0324(6) Uani 1 1 d . . .
H17A H 0.2465 0.0593 0.6239 0.039 Uiso 1 1 calc R . .
C17A C 0.3628(3) -0.1610(3) 0.62329(18) 0.0258(6) Uani 1 1 d . . .
C41 C 0.1907(3) 0.2042(2) 1.00688(18) 0.0237(6) Uani 1 1 d . . .
C42 C 0.1785(4) 0.3389(3) 1.0286(2) 0.0348(6) Uani 1 1 d . . .
H42A H 0.2179 0.4129 0.9752 0.042 Uiso 1 1 calc R . .
C43 C 0.1079(4) 0.3660(3) 1.1297(2) 0.0462(8) Uani 1 1 d . . .
H43A H 0.1014 0.4579 1.1456 0.055 Uiso 1 1 calc R . .
C44 C 0.0475(4) 0.2588(3) 1.2064(2) 0.0418(7) Uani 1 1 d . . .
H44A H -0.0009 0.2774 1.2752 0.050 Uiso 1 1 calc R . .
C45 C 0.0571(4) 0.1273(3) 1.1841(2) 0.0410(7) Uani 1 1 d . . .
H45A H 0.0140 0.0541 1.2368 0.049 Uiso 1 1 calc R . .
C46 C 0.1292(3) 0.1003(3) 1.08510(19) 0.0333(6) Uani 1 1 d . . .
H46A H 0.1369 0.0074 1.0702 0.040 Uiso 1 1 calc R . .
C51 C 0.1645(3) 0.2559(2) 0.81378(18) 0.0251(6) Uani 1 1 d . . .
C52 C 0.2452(4) 0.3321(3) 0.72414(19) 0.0332(6) Uani 1 1 d . . .
H52A H 0.3714 0.3341 0.7164 0.040 Uiso 1 1 calc R . .
C53 C 0.1450(4) 0.4058(3) 0.6451(2) 0.0414(7) Uani 1 1 d . . .
H53A H 0.2022 0.4584 0.5833 0.050 Uiso 1 1 calc R . .
C54 C -0.0374(4) 0.4031(3) 0.6554(2) 0.0398(7) Uani 1 1 d . . .
H54A H -0.1057 0.4531 0.6005 0.048 Uiso 1 1 calc R . .
C55 C -0.1211(4) 0.3285(3) 0.7449(2) 0.0355(6) Uani 1 1 d . . .
H55A H -0.2473 0.3266 0.7522 0.043 Uiso 1 1 calc R . .
C56 C -0.0208(3) 0.2561(3) 0.82419(19) 0.0297(6) Uani 1 1 d . . .
H56A H -0.0793 0.2058 0.8867 0.036 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
O1 C4 1.454(3) . ?
O1 C3 1.456(3) . ?
C1 C2 1.326(3) . ?
C1 N11 1.425(3) . ?
C1 C11 1.495(3) . ?
C2 C3 1.460(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.487(3) . ?
C3 H3A 1.0000 . ?
C4 C51 1.495(3) . ?
C4 C41 1.501(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N11 N12 1.365(3) . ?
N11 C17A 1.373(3) . ?
N12 N13 1.291(3) . ?
N13 C13A 1.377(3) . ?
C13A C14 1.390(4) . ?
C13A C17A 1.392(3) . ?
C14 C15 1.363(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.404(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.374(4) . ?
C16 H16A 0.9500 . ?
C17 C17A 1.390(3) . ?
C17 H17A 0.9500 . ?
C41 C46 1.373(3) . ?
C41 C42 1.376(3) . ?
C42 C43 1.396(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.381(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.355(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.371(4) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C51 C52 1.370(3) . ?
C51 C56 1.388(3) . ?
C52 C53 1.379(4) . ?
C52 H52A 0.9500 . ?
C53 C54 1.374(4) . ?
C53 H53A 0.9500 . ?
C54 C55 1.372(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.379(4) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4746547
