Crystallography Open Database

Information card for entry 1516711

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Structure parameters

Formula	C24 H22 O
Calculated formula	C24 H22 O
SMILES	O1[C@@H]2c3c(cc(c(c3)C)C)[C@]31[C@]1([C@@H]2c2c1cc(c(c2)C)C)C=CC=C3.O1[C@H]2c3c(cc(c(c3)C)C)[C@@]31[C@@]1([C@H]2c2c1cc(c(c2)C)C)C=CC=C3
Title of publication	Tandem [4 + 2]/[2 + 2] cycloaddition reactions involving indene or benzofurans and arynes.
Authors of publication	Bhojgude, Sachin Suresh; Thangaraj, Manikandan; Suresh, Eringathodi; Biju, Akkattu T.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	13
Pages of publication	3576 - 3579
a	7.9519 ± 0.0017 Å
b	12.792 ± 0.003 Å
c	17.476 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1777.7 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0733
Residual factor for significantly intense reflections	0.0704
Weighted residual factors for significantly intense reflections	0.1562
Weighted residual factors for all reflections included in the refinement	0.1577
Goodness-of-fit parameter for all reflections included in the refinement	1.229
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.	1516711.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.	1516711.cif
119277	2014-07-05	cif/ Updating files of 1516710, 1516711 Original log message: Adding full bibliography for 1516710--1516711.cif.	1516711.cif
118089	2014-06-26	cif/ Adding structures of 1516710, 1516711 via cif-deposit CGI script.	1516711.cif