#------------------------------------------------------------------------------
#$Date: 2021-08-05 16:20:41 +0300 (Thu, 05 Aug 2021) $
#$Revision: 267957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564305.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_1564305
loop_
_publ_author_name
'Ignatchenko, Alexey'
'Springer, Morgan'
'Walker, Jordan'
'Brennessel, William'
_publ_section_title
;
 Alkyl Substituted Beta-Keto Acids: Molecular Structure and
 Decarboxylation Kinetics in Aqueous Solution and on the Surface of Metal
 Oxides
;
_journal_name_full               'Journal of Physical Chemistry'
_journal_page_first              3368
_journal_page_last               3384
_journal_paper_doi               10.1021/acs.jpcc.0c10797
_journal_volume                  125
_journal_year                    2021
_chemical_formula_sum            'C4 H6 O3'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2021-08-01
_audit_creation_method           Notepad
_cell_angle_alpha                102.5090
_cell_angle_beta                 94.4030
_cell_angle_gamma                112.2070
_cell_formula_units_Z            8
_cell_length_a                   8.8991
_cell_length_b                   9.1263
_cell_length_c                   13.7411
_cell_volume                     993.032
_exptl_crystal_density_diffrn    1.3657
_cod_data_source_file            CIF_sjfai01AA.cif
_cod_data_source_block           sjfai01AA-CIF
_cod_depositor_comments          'added authors'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        C4H6O3
_cod_database_code               1564305
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
O1 O 0.81533 0.47204 0.41863 0.02655 Uani 1.00
H1 H 0.89780 0.54310 0.46870 0.04900 Uiso 1.00
O2 O 0.95720 0.31675 0.42708 0.02138 Uani 1.00
O3 O 0.89657 0.34342 0.19835 0.02435 Uani 1.00
O4 O 0.38377 0.28156 0.43852 0.02568 Uani 1.00
H4 H 0.46210 0.35970 0.49370 0.05800 Uiso 1.00
O5 O 0.39694 0.51145 0.40032 0.02304 Uani 1.00
O6 O 0.43365 0.30666 0.19539 0.02301 Uani 1.00
O7 O 0.28718 0.87792 0.44254 0.02553 Uani 1.00
H7 H 0.35500 0.95600 0.49610 0.06800 Uiso 1.00
O8 O 0.52318 0.88883 0.39132 0.01984 Uani 1.00
O9 O 0.28902 0.93553 0.21700 0.03397 Uani 1.00
O10 O 0.67840 0.51240 0.07230 0.02028 Uani 0.79
H10 H 0.62500 0.48300 0.01290 0.04800 Uiso 0.79
C13 C 0.61250 0.58830 0.13646 0.01638 Uani 0.79
O11 O 0.48770 0.60860 0.11250 0.02252 Uani 0.79
O10' O 0.69260 0.53000 0.07110 0.02028 Uani 0.21
C13' C 0.62400 0.58700 0.13330 0.01638 Uani 0.21
O11' O 0.49600 0.61800 0.10900 0.02252 Uani 0.21
H11' H 0.45942 0.57743 0.04665 0.02700 Uiso 0.21
O12 O 0.84728 0.90392 0.20879 0.02747 Uani 1.00
C1 C 0.84011 0.33730 0.38869 0.01753 Uani 1.00
C2 C 0.71445 0.21058 0.30119 0.01967 Uani 1.00
H2A H 0.69920 0.10100 0.30660 0.03000 Uiso 1.00
H2B H 0.60750 0.21770 0.29930 0.03400 Uiso 1.00
C3 C 0.76944 0.23126 0.20118 0.01761 Uani 1.00
C4 C 0.65773 0.10593 0.10817 0.02581 Uani 1.00
H4A H 0.70030 0.12370 0.04790 0.04800 Uiso 1.00
H4B H 0.64100 0.00100 0.11110 0.06600 Uiso 1.00
H4C H 0.55200 0.10400 0.10790 0.06500 Uiso 1.00
C5 C 0.33991 0.36140 0.38105 0.01677 Uani 1.00
C6 C 0.21260 0.25442 0.28869 0.02008 Uani 1.00
H6A H 0.16060 0.14100 0.29270 0.03300 Uiso 1.00
H6B H 0.12690 0.29470 0.28240 0.03700 Uiso 1.00
C7 C 0.28573 0.24902 0.19286 0.01715 Uani 1.00
C8 C 0.16340 0.16931 0.09590 0.02818 Uani 1.00
H8A H 0.21680 0.15900 0.04170 0.04300 Uiso 1.00
H8B H 0.08300 0.06700 0.09890 0.06300 Uiso 1.00
H8C H 0.10420 0.23820 0.09470 0.05600 Uiso 1.00
C9 C 0.37170 0.83294 0.37715 0.01645 Uani 1.00
C10 C 0.26648 0.70725 0.28186 0.01776 Uani 1.00
H10A H 0.32250 0.64110 0.25400 0.03300 Uiso 1.00
H10B H 0.16170 0.63550 0.29630 0.02600 Uiso 1.00
C11 C 0.22841 0.78764 0.20278 0.01864 Uani 1.00
C12 C 0.11482 0.67306 0.10711 0.02442 Uani 1.00
H12A H 0.09300 0.72600 0.06850 0.06500 Uiso 1.00
H12B H 0.16600 0.60900 0.07470 0.07600 Uiso 1.00
H12C H 0.02400 0.59600 0.12130 0.07700 Uiso 1.00
C14 C 0.70020 0.64737 0.24407 0.01911 Uani 1.00
H14A H 0.61580 0.63760 0.28810 0.03200 Uiso 1.00
H14B H 0.75780 0.58310 0.25750 0.03100 Uiso 1.00
C15 C 0.82020 0.82576 0.27142 0.01724 Uani 1.00
C16 C 0.90389 0.89773 0.38020 0.02176 Uani 1.00
H16A H 0.94220 1.01410 0.40020 0.03700 Uiso 1.00
H16B H 0.82750 0.85410 0.42040 0.04100 Uiso 1.00
H16C H 0.99400 0.86730 0.39040 0.06200 Uiso 1.00
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.315 .
O1 H1 0.896 .
O2 C1 1.227 .
O3 C3 1.216 .
O4 C5 1.313 .
O4 H4 0.937 .
O5 C5 1.225 .
O6 C7 1.213 .
O7 C9 1.311 .
O7 H7 0.891 .
O8 C9 1.230 .
O9 C11 1.212 .
O10 C13 1.313 .
O10 H10 0.845 .
C13 O11 1.226 .
C13 C14 1.499 .
O10' C13' 1.225 .
C13' O11' 1.310 .
C13' C14 1.509 .
O11' H11' 0.840 .
O12 C15 1.215 .
C1 C2 1.499 .
C2 C3 1.520 .
C2 H2A 0.977 .
C2 H2B 0.977 .
C3 C4 1.497 .
C4 H4A 0.957 .
C4 H4B 0.922 .
C4 H4C 0.934 .
C5 C6 1.501 .
C6 C7 1.513 .
C6 H6A 0.977 .
C6 H6B 0.969 .
C7 C8 1.499 .
C8 H8A 0.920 .
C8 H8B 0.950 .
C8 H8C 0.963 .
C9 C10 1.502 .
C10 C11 1.520 .
C10 H10A 0.957 .
C10 H10B 0.980 .
C11 C12 1.498 .
C12 H12A 0.848 .
C12 H12B 0.931 .
C12 H12C 0.916 .
C14 C15 1.514 .
C14 H14A 0.990 .
C14 H14B 0.949 .
C15 C16 1.501 .
C16 H16A 0.951 .
C16 H16B 0.935 .
C16 H16C 0.953 .
