Crystallography Open Database

Information card for entry 4027349

Preview

Structure parameters

Formula	C16 H24 O3
Calculated formula	C16 H24 O3
SMILES	O=C(OC1=CCCC(=O)/C1=C/C(C)(C)C)C(C)(C)C
Title of publication	Rhodium-Catalyzed Carbonylation of Cyclopropyl Substituted Propargyl Esters: A Tandem 1,3-Acyloxy Migration [5 + 1] Cycloaddition
Authors of publication	Dongxu Shu; Xiaoxun Li; Min Zhang; Patrick J. Robichaux; Ilia A. Guzei; Weiping Tang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6463 - 6472
a	10.5042 ± 0.0002 Å
b	6.092 ± 0.0001 Å
c	24.0074 ± 0.0004 Å
α	90°
β	95.815 ± 0.001°
γ	90°
Cell volume	1528.37 ± 0.05 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0388
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.131
Goodness-of-fit parameter for all reflections included in the refinement	1.173
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4027349.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027349.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4027349.cif
81431	2013-04-15	cif/ Adding structures of 4027349 via cif-deposit CGI script.	4027349.cif