#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/09/8100934.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_8100934
loop_
_publ_author_name
'Kolev, Tsonko'
'Yancheva, Denitsa'
'Schürmann, Markus'
'Kleb, Dirk-Chr.'
'Preut, Hans'
'Bleckmann, Paul'
_publ_section_title
;
Crystal structure of 4-[(4-N,N-dimethylaminophenylene)- amino]-3-ethoxy-
3-cyclobutene-1,2-dione, C₁₄H₁₆N₂O₃
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              241
_journal_page_last               242
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C14 H16 N2 O3'
_chemical_formula_sum            'C14 H16 N2 O3'
_chemical_formula_weight         260.29
_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                88.5449(9)
_cell_angle_beta                 82.5333(9)
_cell_angle_gamma                69.2045(13)
_cell_formula_units_Z            2
_cell_length_a                   6.30660(10)
_cell_length_b                   7.5559(2)
_cell_length_c                   14.7551(4)
_cell_measurement_temperature    291(1)
_cell_volume                     651.57(3)
_diffrn_ambient_temperature      291(1)
_exptl_crystal_density_diffrn    1.327
_cod_database_code               8100934
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.75643(17) 0.39751(17) 0.18661(7) 0.0555(3) Uani 1 d . . .
O2 O 0.2471(2) 0.4309(2) 0.13762(9) 0.0825(5) Uani 1 d . . .
O3 O 0.11859(17) 0.33830(18) 0.34999(7) 0.0608(3) Uani 1 d . . .
N1 N 0.6538(2) 0.30536(18) 0.38560(8) 0.0437(3) Uani 1 d . . .
H1 H 0.788(3) 0.314(2) 0.3684(11) 0.056(5) Uiso 1 d . . .
N2 N 0.5009(2) 0.1128(2) 0.75254(9) 0.0659(4) Uani 1 d . . .
C1 C 0.6077(2) 0.2600(2) 0.47827(9) 0.0407(3) Uani 1 d . . .
C2 C 0.3960(3) 0.2619(3) 0.51697(11) 0.0566(4) Uani 1 d . . .
H2 H 0.270(3) 0.295(3) 0.4794(13) 0.078(6) Uiso 1 d . . .
C3 C 0.3615(3) 0.2148(3) 0.60705(12) 0.0577(4) Uani 1 d . . .
H3 H 0.211(4) 0.216(3) 0.6344(13) 0.078(6) Uiso 1 d . . .
C4 C 0.5365(2) 0.1638(2) 0.66223(10) 0.0456(4) Uani 1 d . . .
C5 C 0.7475(3) 0.1655(2) 0.62205(11) 0.0538(4) Uani 1 d . . .
H5 H 0.869(3) 0.133(2) 0.6577(12) 0.069(5) Uiso 1 d . . .
C6 C 0.7817(3) 0.2131(2) 0.53196(10) 0.0494(4) Uani 1 d . . .
H6 H 0.924(3) 0.220(3) 0.5058(12) 0.073(5) Uiso 1 d . . .
C7 C 0.6814(4) 0.0692(3) 0.80874(13) 0.0637(5) Uani 1 d . . .
H7A H 0.734(4) 0.176(3) 0.8155(15) 0.095(7) Uiso 1 d . . .
H7B H 0.817(4) -0.037(3) 0.7831(14) 0.090(6) Uiso 1 d . . .
H7C H 0.625(3) 0.038(3) 0.8675(16) 0.082(6) Uiso 1 d . . .
C8 C 0.2748(3) 0.1321(3) 0.79349(13) 0.0584(5) Uani 1 d . . .
H8A H 0.278(3) 0.101(3) 0.8578(15) 0.085(6) Uiso 1 d . . .
H8B H 0.212(3) 0.044(3) 0.7645(14) 0.082(6) Uiso 1 d . . .
H8C H 0.167(3) 0.258(3) 0.7897(12) 0.069(5) Uiso 1 d . . .
C9 C 0.5199(2) 0.34159(19) 0.32008(9) 0.0393(3) Uani 1 d . . .
C10 C 0.5659(2) 0.38292(19) 0.22867(9) 0.0415(4) Uani 1 d . . .
C11 C 0.3443(3) 0.3981(2) 0.20587(11) 0.0516(4) Uani 1 d . . .
C12 C 0.2854(2) 0.3542(2) 0.30463(10) 0.0455(4) Uani 1 d . . .
C13 C 0.7632(3) 0.4328(3) 0.08839(10) 0.0526(4) Uani 1 d . . .
H13A H 0.875(4) 0.493(3) 0.0787(14) 0.093(7) Uiso 1 d . . .
H13B H 0.610(3) 0.521(2) 0.0779(12) 0.069(5) Uiso 1 d . . .
C14 C 0.8329(6) 0.2542(3) 0.03592(15) 0.0849(7) Uani 1 d . . .
H14A H 0.988(5) 0.168(4) 0.050(2) 0.138(10) Uiso 1 d . . .
H14B H 0.717(5) 0.197(4) 0.051(2) 0.138(11) Uiso 1 d . . .
H14C H 0.850(3) 0.279(3) -0.0289(15) 0.081(6) Uiso 1 d . . .
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 C10 1.3181(16) . ?
O1 C13 1.4648(18) . ?
O2 C11 1.2212(19) . ?
O3 C12 1.2134(17) . ?
N1 C9 1.3255(18) . ?
N1 C1 1.4197(19) . ?
N1 H1 0.877(18) . ?
N2 C4 1.3899(19) . ?
N2 C8 1.432(2) . ?
N2 C7 1.434(2) . ?
C1 C6 1.376(2) . ?
C1 C2 1.378(2) . ?
C2 C3 1.377(2) . ?
C2 H2 0.98(2) . ?
C3 C4 1.395(2) . ?
C3 H3 0.98(2) . ?
C4 C5 1.389(2) . ?
C5 C6 1.378(2) . ?
C5 H5 0.941(19) . ?
C6 H6 0.95(2) . ?
C7 H7A 0.99(3) . ?
C7 H7B 0.98(2) . ?
C7 H7C 0.95(2) . ?
C8 H8A 0.97(2) . ?
C8 H8B 1.02(2) . ?
C8 H8C 0.957(19) . ?
C9 C10 1.3936(19) . ?
C9 C12 1.4949(19) . ?
C10 C11 1.445(2) . ?
C11 C12 1.514(2) . ?
C13 C14 1.469(3) . ?
C13 H13A 0.96(2) . ?
C13 H13B 0.990(19) . ?
C14 H14A 1.01(3) . ?
C14 H14B 0.97(3) . ?
C14 H14C 0.97(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122314
