Crystallography Open Database

Information card for entry 1518390

Preview

Coordinates	1518390.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 O
Calculated formula	C10 H12 O
SMILES	O=C1C(=CC/C1=C\C(=C)C)C
Title of publication	Silver(I)-catalyzed ring-contractive rearrangement: a new entry to 5-alkylidene-2-cyclopentenones.
Authors of publication	Zhao, Liang; Wang, Jinlian; Zheng, Hongyan; Li, Yun; Yang, Ke; Cheng, Bin; Jin, Xiaojie; Yao, Xiaojun; Zhai, Hongbin
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	24
Pages of publication	6378 - 6381
a	6.47 ± 0.0012 Å
b	7.714 ± 0.003 Å
c	9.5819 ± 0.0017 Å
α	94.92 ± 0.02°
β	98.689 ± 0.015°
γ	110.41 ± 0.02°
Cell volume	438.1 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0811
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1661
Weighted residual factors for all reflections included in the refinement	0.1863
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518390.cif
131526	2015-02-08	cif/ Updating files of 1518390, 1518391 Original log message: Adding full bibliography for 1518390--1518391.cif.	1518390.cif
128466	2014-12-07	cif/ Adding structures of 1518390, 1518391 via cif-deposit CGI script.	1518390.cif