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#$Date: 2022-09-14 21:32:59 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/03/4020382.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_4020382
loop_
_publ_author_name
'Teresa M. V. D. Pinho e Melo'
'Maria I. L. Soares'
'António M. d'A. Rocha Gonsalves'
'José A. Paixão'
'Ana Matos Beja'
'Manuela Ramos Silva'
_publ_section_title
;
 N-Vinyl- and C-Vinylpyrroles from Azafulvenium Methides.
 Flash Vacuum Pyrolysis Route to 5-Oxo-5H-pyrrolizines
 and 1-Azabenzo[f]azulenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6629
_journal_page_last               6638
_journal_paper_doi               10.1021/jo050480i
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C26 H30 N2 O6'
_chemical_formula_weight         466.52
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.097(8)
_cell_angle_beta                 99.00(3)
_cell_angle_gamma                94.537(17)
_cell_formula_units_Z            2
_cell_length_a                   5.160(2)
_cell_length_b                   10.5619(7)
_cell_length_c                   11.939(2)
_cell_measurement_temperature    293(2)
_cell_volume                     605.2(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.280
_cod_database_code               4020382
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
O3 O 1.1514(2) 0.22091(12) 0.08562(12) 0.0559(3) Uani 1 1 d . . .
O1 O 0.2236(3) -0.05314(13) 0.34543(14) 0.0669(4) Uani 1 1 d . . .
O2 O 0.3584(2) 0.16810(12) 0.42955(11) 0.0521(3) Uani 1 1 d . . .
N1 N 0.7438(3) -0.01312(13) 0.11141(12) 0.0452(3) Uani 1 1 d . . .
H1 H 0.7977 -0.0625 0.0498 0.054 Uiso 1 1 calc R . .
C2 C 0.5656(3) -0.05534(16) 0.16813(15) 0.0445(4) Uani 1 1 d . . .
C3 C 0.5281(3) 0.05544(16) 0.26364(15) 0.0435(4) Uani 1 1 d . . .
C3A C 0.6946(3) 0.16673(16) 0.26170(15) 0.0424(4) Uani 1 1 d . . .
C4 C 0.7727(3) 0.31389(16) 0.32532(17) 0.0505(4) Uani 1 1 d . . .
H4A H 0.8207 0.3332 0.4114 0.061 Uiso 1 1 calc R . .
H4B H 0.6304 0.3641 0.3087 0.061 Uiso 1 1 calc R . .
C5 C 1.0160(3) 0.34805(16) 0.27242(16) 0.0476(4) Uani 1 1 d . . .
H5 H 1.1744 0.3506 0.3307 0.057 Uiso 1 1 calc R . .
C6 C 1.0106(3) 0.22481(16) 0.16016(15) 0.0447(4) Uani 1 1 d . . .
C6A C 0.8250(3) 0.12201(15) 0.16856(15) 0.0428(4) Uani 1 1 d . . .
C7 C 0.4459(4) -0.19817(18) 0.12796(18) 0.0603(5) Uani 1 1 d . . .
H7A H 0.5087 -0.2475 0.0577 0.090 Uiso 1 1 calc R . .
H7B H 0.2565 -0.2039 0.1095 0.090 Uiso 1 1 calc R . .
H7C H 0.4948 -0.2355 0.1907 0.090 Uiso 1 1 calc R . .
C8 C 0.3543(3) 0.04739(17) 0.34737(16) 0.0461(4) Uani 1 1 d . . .
C9 C 0.1989(4) 0.1698(2) 0.51925(18) 0.0605(5) Uani 1 1 d . . .
H9A H 0.0180 0.1362 0.4805 0.091 Uiso 1 1 calc R . .
H9B H 0.2096 0.2603 0.5722 0.091 Uiso 1 1 calc R . .
H9C H 0.2634 0.1141 0.5645 0.091 Uiso 1 1 calc R . .
C10 C 1.0335(4) 0.48102(17) 0.25283(17) 0.0541(5) Uani 1 1 d . . .
C11 C 1.2139(5) 0.5824(2) 0.3246(2) 0.0757(7) Uani 1 1 d . . .
H11A H 1.3298 0.5705 0.3874 0.091 Uiso 1 1 calc R . .
H11B H 1.2241 0.6651 0.3121 0.091 Uiso 1 1 calc R . .
C12 C 0.8373(6) 0.4956(3) 0.1531(3) 0.0883(8) Uani 1 1 d . . .
H12A H 0.8501 0.5883 0.1576 0.132 Uiso 1 1 calc R . .
H12B H 0.6618 0.4656 0.1601 0.132 Uiso 1 1 calc R . .
H12C H 0.8737 0.4423 0.0775 0.132 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
O3 C6 1.2271(19) . ?
O1 C8 1.204(2) . ?
O2 C8 1.342(2) . ?
O2 C9 1.446(2) . ?
N1 C2 1.350(2) . ?
N1 C6A 1.374(2) . ?
N1 H1 0.8600 . ?
C2 C3 1.408(2) . ?
C2 C7 1.482(2) . ?
C3 C3A 1.408(2) . ?
C3 C8 1.460(2) . ?
C3A C6A 1.368(2) . ?
C3A C4 1.492(2) . ?
C4 C5 1.557(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C10 1.492(2) . ?
C5 C6 1.546(2) . ?
C5 H5 0.9800 . ?
C6 C6A 1.428(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.330(3) . ?
C10 C12 1.492(3) . ?
C11 H11A 0.9300 . ?
C11 H11B 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9991803
