Crystallography Open Database

Information card for entry 4027207

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Structure parameters

Formula	C20 H20 O
Calculated formula	C20 H20 O
SMILES	O=C1[C@@](C(=C([C@@H]1C)C)c1ccccc1)(C)c1ccccc1.O=C1[C@](C(=C([C@H]1C)C)c1ccccc1)(C)c1ccccc1
Title of publication	Carbonylation of 1-Lithiobutadiene with Carbon Monoxide Followed by Intramolecular Acyllithiation of C=C Double Bond and Intermolecular Acylation with Acid Chloride: Scope, Applications, and Mechanistic Aspects
Authors of publication	Heng Li; Lantao Liu; Fei Zhao; Congyang Wang; Chao Wang; Qiuling Song; Wen-Xiong Zhang; Zhenfeng Xi
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4793 - 4800
a	10.998 ± 0.002 Å
b	13.506 ± 0.003 Å
c	10.615 ± 0.002 Å
α	90°
β	104.76 ± 0.03°
γ	90°
Cell volume	1524.7 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0696
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	1.156
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027207.cif
178451	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72.	4027207.cif
81275	2013-04-14	cif/ Adding structures of 4027207 via cif-deposit CGI script.	4027207.cif