Crystallography Open Database

Information card for entry 1518711

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Structure parameters

Formula	C15 H22 O5
Calculated formula	C15 H22 O5
SMILES	O1[C@]2(OC(=CC[C@H]2CCC1)C(=O)OCC)C1(O)CCC1.O1[C@@]2(OC(=CC[C@@H]2CCC1)C(=O)OCC)C1(O)CCC1
Title of publication	Efficient Oxa-Diels–Alder/Semipinacol Rearrangement/Aldol Cascade Reaction: Short Approach to Polycyclic Architectures
Authors of publication	Peng, Jin-Bao; Qi, Yue; Jing, Ze-Ran; Wang, Shao-Hua; Tu, Yong-Qiang; Zhu, Dao-Yong; Zhang, Fu-Min
Journal of publication	Organic Letters
Year of publication	2015
Pages of publication	150209135056006
a	13.3435 ± 0.001 Å
b	7.2491 ± 0.0005 Å
c	15.3576 ± 0.0009 Å
α	90°
β	92.261 ± 0.006°
γ	90°
Cell volume	1484.36 ± 0.17 Å³
Cell temperature	290.04 ± 0.1 K
Ambient diffraction temperature	290.04 ± 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	0.0753
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1401
Weighted residual factors for all reflections included in the refinement	0.1554
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1518711.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.	1518711.cif
131611	2015-02-10	cif/ Adding structures of 1518711 via cif-deposit CGI script.	1518711.cif