Crystallography Open Database

Information card for entry 1506682

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Structure parameters

Formula	C33 H24
Calculated formula	C33 H24
SMILES	c1ccc2cccc3c2c1C1C3=C([C@@H]2C3[C@H](C=1c1ccccc1)[C@H]1C(C3)[C@@H]21)c1ccccc1
Title of publication	Formal [(2+2)+2] and [(2+2)+(2+2)] nonconjugated dienediyne cascade cycloadditions.
Authors of publication	Wu, Yao-Ting; Linden, Anthony; Siegel, Jay S.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	20
Pages of publication	4353 - 4355
a	15.6716 ± 0.0007 Å
b	9.0731 ± 0.0004 Å
c	16.7091 ± 0.0007 Å
α	90°
β	113.433 ± 0.003°
γ	90°
Cell volume	2179.92 ± 0.17 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	2
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	0.0799
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1344
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506682.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.	1506682.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506682.cif
50500	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506682 via cif-deposit CGI script.	1506682.cif