#------------------------------------------------------------------------------ #$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_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.02980 0.02730 0.02190 0.01820 -0.00559 -0.00340 O2 0.02320 0.02210 0.01850 0.01202 -0.00117 0.00120 O3 0.02180 0.02560 0.02220 0.00481 0.00207 0.00896 O4 0.03470 0.01617 0.02030 0.00614 -0.00566 0.00454 O5 0.02970 0.01698 0.01900 0.00809 -0.00466 0.00361 O6 0.01940 0.02140 0.02450 0.00431 0.00604 0.00522 O7 0.01680 0.03110 0.02040 0.00553 0.00367 -0.00204 O8 0.01500 0.02290 0.01810 0.00590 0.00092 0.00248 O9 0.03980 0.01920 0.03590 0.00600 -0.00940 0.01000 O10 0.01600 0.02480 0.01700 0.00750 0.00160 0.00140 C13 0.01650 0.01600 0.01360 0.00480 -0.00030 0.00220 O11 0.02290 0.02970 0.01650 0.01480 0.00030 0.00270 O10' 0.01600 0.02480 0.01700 0.00750 0.00160 0.00140 C13' 0.01650 0.01600 0.01360 0.00480 -0.00030 0.00220 O11' 0.02290 0.02970 0.01650 0.01480 0.00030 0.00270 O12 0.03130 0.02210 0.02100 0.00180 0.00056 0.00785 C1 0.01850 0.01960 0.01430 0.00809 0.00296 0.00342 C2 0.01620 0.02180 0.01690 0.00490 0.00203 0.00247 C3 0.01700 0.01950 0.01570 0.00821 -0.00004 0.00298 C4 0.02400 0.02930 0.01790 0.00970 -0.00190 -0.00210 C5 0.01680 0.01770 0.01360 0.00520 0.00166 0.00342 C6 0.01480 0.02330 0.01550 0.00310 0.00056 0.00127 C7 0.01930 0.01530 0.01520 0.00625 0.00098 0.00291 C8 0.02990 0.03380 0.01580 0.01180 -0.00330 0.00120 C9 0.01620 0.01690 0.01470 0.00540 0.00068 0.00425 C10 0.01880 0.01540 0.01610 0.00494 -0.00101 0.00335 C11 0.01730 0.01910 0.01800 0.00601 -0.00012 0.00553 C12 0.02150 0.02830 0.01720 0.00500 -0.00230 0.00500 C14 0.02170 0.01690 0.01320 0.00370 -0.00296 0.00274 C15 0.01650 0.01650 0.01520 0.00486 -0.00024 0.00165 C16 0.02020 0.02170 0.01650 0.00500 -0.00310 0.00010 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 .