Crystallography Open Database

Information card for entry 1518391

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Structure parameters

Formula	C12 H10 O
Calculated formula	C12 H10 O
SMILES	O=C1/C(=C/c2ccccc2)CC=C1
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	8.3452 ± 0.0004 Å
b	9.2128 ± 0.0003 Å
c	11.793 ± 0.0005 Å
α	90°
β	93.354 ± 0.004°
γ	90°
Cell volume	905.12 ± 0.07 Å³
Cell temperature	193.24 ± 0.1 K
Ambient diffraction temperature	193.24 ± 0.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0694
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518391.cif
176729	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.	1518391.cif
131526	2015-02-08	cif/ Updating files of 1518390, 1518391 Original log message: Adding full bibliography for 1518390--1518391.cif.	1518391.cif
128466	2014-12-07	cif/ Adding structures of 1518390, 1518391 via cif-deposit CGI script.	1518391.cif