Crystallography Open Database

Information card for entry 1516604

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Structure parameters

Formula	C21 H24 O3
Calculated formula	C21 H24 O3
SMILES	O=C1[C@]2(C(=CC[C@@H]3[C@H]2CCO[C@H]3C(C)C)C(=O)c2ccccc12)C.O=C1[C@@]2(C(=CC[C@H]3[C@@H]2CCO[C@@H]3C(C)C)C(=O)c2ccccc12)C
Title of publication	Synthesis of Isochromene-Type Scaffolds via Single-Flask Diels-Alder-[4 + 2]-Annulation Sequence of a Silyl-Substituted Diene with Menadione.
Authors of publication	Lee, Jihoon; Panek, James S.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	12
Pages of publication	3320 - 3323
a	6.7908 ± 0.0004 Å
b	8.8056 ± 0.0005 Å
c	28.0909 ± 0.0015 Å
α	90°
β	95.65 ± 0.003°
γ	90°
Cell volume	1671.59 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0504
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1174
Goodness-of-fit parameter for all reflections included in the refinement	1.183
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
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.	1516604.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.	1516604.cif
119304	2014-07-05	cif/ Updating files of 1516604 Original log message: Adding full bibliography for 1516604.cif.	1516604.cif
116462	2014-06-12	cif/ Adding structures of 1516604 via cif-deposit CGI script.	1516604.cif