Crystallography Open Database

Information card for entry 4020323

4020322 << 4020323 >> 4020324

Preview

Structure parameters

Formula	C12 H12 O4
Calculated formula	C12 H12 O4
SMILES	O=C(OC)C12C3C4C5C1C2C3C45C(=O)OC
Authors of publication	María Victoria Roux; Juan Z. Dávalos; Pilar Jiménez; Rafael Notario; Obis Castaño; James S. Chickos; William Hanshaw; Hui Zhao; Nigam Rath; Joel F. Liebman; Behzad S. Farivar; A. Bashir-Hashemi
Journal of publication	Journal of Organic Chemistry
Year of publication	2005
Journal volume	70
Pages of publication	5461 - 5470
a	17.1273 ± 0.0013 Å
b	9.0809 ± 0.0007 Å
c	6.937 ± 0.0005 Å
α	90°
β	104.85 ± 0.005°
γ	90°
Cell volume	1042.88 ± 0.14 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4020323.html