#------------------------------------------------------------------------------
#$Date: 2020-10-02 15:04:41 +0300 (Fri, 02 Oct 2020) $
#$Revision: 256938 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/00/8100058.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_8100058
loop_
_publ_author_name
'Ramazani, Ali'
'Dolatyari, Leila'
'Kazemizadeh, Ali Reza'
'Souldozi, Ali'
_publ_section_title
;
 Crystal structure of dimethyl 1-acetyl-1,2-dihydro-2,3-quinolinedicarboxylate, 
 C₁₅H₁₅NO₅
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              175
_journal_page_last               176
_journal_paper_doi               10.1524/ncrs.2004.219.2.175
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         C~15~H~15~N~O~5~
_chemical_formula_sum            'C15 H15 N O5'
_chemical_formula_weight         289.28
_chemical_melting_point          322
_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                68.640(4)
_cell_angle_beta                 81.328(4)
_cell_angle_gamma                85.050(4)
_cell_formula_units_Z            2
_cell_length_a                   7.3662(14)
_cell_length_b                   8.8837(17)
_cell_length_c                   11.242(2)
_cell_measurement_temperature    120(2)
_cell_volume                     676.9(2)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.419
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2020-10-02

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 

The following automatic conversions were performed:

'_chemical_melting_point' value '322K' was changed to '322' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8100058
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3245(4) 0.3008(3) 0.1897(2) 0.0277(6) Uani 1 2 i d . . .
O1 O 0.2232(3) 0.6625(2) 0.26051(19) 0.0412(5) Uani 1 2 i d . . .
O2 O 0.6946(3) 0.4096(3) 0.23357(18) 0.0399(5) Uani 1 2 i d . . .
O3 O 0.6789(2) 0.3261(2) 0.44887(17) 0.0327(5) Uani 1 2 i d . . .
O4 O 0.3073(3) 0.2884(2) 0.64481(17) 0.0396(5) Uani 1 2 i d . . .
O5 O 0.2378(3) 0.0377(2) 0.66560(17) 0.0407(5) Uani 1 2 i d . . .
N1 N 0.3174(3) 0.4209(3) 0.2453(2) 0.0282(5) Uani 1 2 i d . . .
C2 C 0.3119(4) 0.1380(3) 0.2739(2) 0.0286(6) Uani 1 2 i d . . .
C3 C 0.3087(4) 0.0182(3) 0.2242(3) 0.0318(6) Uani 1 2 i d . . .
H3A H 0.2973 -0.0886 0.2800 0.038 Uiso 1 2 i calc R . .
C4 C 0.3219(4) 0.0528(4) 0.0934(3) 0.0345(6) Uani 1 2 i d . . .
H4A H 0.3180 -0.0295 0.0612 0.041 Uiso 1 2 i calc R . .
C5 C 0.3411(4) 0.2118(3) 0.0104(3) 0.0327(6) Uani 1 2 i d . . .
H5A H 0.3521 0.2358 -0.0781 0.039 Uiso 1 2 i calc R . .
C6 C 0.3441(4) 0.3348(3) 0.0573(2) 0.0304(6) Uani 1 2 i d . . .
H6A H 0.3594 0.4408 0.0005 0.036 Uiso 1 2 i calc R . .
C7 C 0.3981(4) 0.3772(3) 0.3651(2) 0.0288(6) Uani 1 2 i d . . .
H7A H 0.3588 0.4592 0.4038 0.035 Uiso 1 2 i calc R . .
C8 C 0.3282(3) 0.2152(3) 0.4581(2) 0.0275(6) Uani 1 2 i d . . .
C9 C 0.2933(4) 0.1049(3) 0.4118(2) 0.0279(6) Uani 1 2 i d . . .
H9A H 0.2559 0.0037 0.4688 0.033 Uiso 1 2 i calc R . .
C10 C 0.2180(4) 0.5677(3) 0.2068(3) 0.0314(6) Uani 1 2 i d . . .
C11 C 0.1000(4) 0.6030(4) 0.1012(3) 0.0404(7) Uani 1 2 i d . . .
H11A H 0.0406 0.7077 0.0854 0.061 Uiso 1 2 i calc R . .
H11B H 0.0088 0.5224 0.1265 0.061 Uiso 1 2 i calc R . .
H11C H 0.1753 0.6015 0.0240 0.061 Uiso 1 2 i calc R . .
C12 C 0.6066(4) 0.3741(3) 0.3379(3) 0.0296(6) Uani 1 2 i d . . .
C13 C 0.8770(4) 0.3298(4) 0.4355(3) 0.0394(7) Uani 1 2 i d . . .
H13A H 0.9165 0.2936 0.5194 0.059 Uiso 1 2 i calc R . .
H13B H 0.9154 0.4383 0.3878 0.059 Uiso 1 2 i calc R . .
H13C H 0.9307 0.2599 0.3907 0.059 Uiso 1 2 i calc R . .
C14 C 0.2929(4) 0.1885(3) 0.5978(2) 0.0290(6) Uani 1 2 i d . . .
C15 C 0.1883(5) -0.0002(4) 0.8022(3) 0.0450(8) Uani 1 2 i d . . .
H15A H 0.1506 -0.1101 0.8417 0.068 Uiso 1 2 i calc R . .
H15B H 0.0889 0.0710 0.8167 0.068 Uiso 1 2 i calc R . .
H15C H 0.2923 0.0133 0.8390 0.068 Uiso 1 2 i 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
C1 C6 1.393(4) . ?
C1 N1 1.413(3) . ?
C1 C2 1.413(4) . ?
O1 C10 1.208(3) . ?
O2 C12 1.196(3) . ?
O3 C12 1.340(3) . ?
O3 C13 1.446(3) . ?
O4 C14 1.205(3) . ?
O5 C14 1.341(3) . ?
O5 C15 1.442(3) . ?
N1 C10 1.394(3) . ?
N1 C7 1.463(3) . ?
C2 C3 1.373(4) . ?
C2 C9 1.456(3) . ?
C3 C4 1.378(4) . ?
C4 C5 1.386(4) . ?
C5 C6 1.379(4) . ?
C7 C8 1.516(4) . ?
C7 C12 1.520(4) . ?
C8 C9 1.324(4) . ?
C8 C14 1.486(4) . ?
C10 C11 1.502(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9819695
