Crystallography Open Database

Information card for entry 1518430

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Structure parameters

Formula	C27 H24 O3
Calculated formula	C27 H24 O3
SMILES	O=C1c2c(ccc(C)c2O[C@]21CC(=C[C@@H]2c1ccccc1OC)c1ccccc1)C.O=C1c2c(ccc(C)c2O[C@@]21CC(=C[C@H]2c1ccccc1OC)c1ccccc1)C
Title of publication	N-heterocyclic carbene catalyzed annulation of enals to aurone analogs: synthesis of cyclopentene-fused spirobenzofuran-3-ones.
Authors of publication	Seetha Lakshmi, K. C.; Krishnan, Jagadeesh; Sinu, C. R.; Varughese, Sunil; Nair, Vijay
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	24
Pages of publication	6374 - 6377
a	16.33 ± 0.013 Å
b	15.14 ± 0.013 Å
c	17.416 ± 0.015 Å
α	90°
β	90°
γ	90°
Cell volume	4306 ± 6 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1136
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1669
Weighted residual factors for all reflections included in the refinement	0.1994
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
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.	1518430.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.	1518430.cif
131527	2015-02-08	cif/ Updating files of 1518430 Original log message: Adding full bibliography for 1518430.cif.	1518430.cif
128698	2014-12-13	cif/ Adding structures of 1518430 via cif-deposit CGI script.	1518430.cif