Crystallography Open Database

Information card for entry 1513237

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Structure parameters

Formula	C29 H26
Calculated formula	C29 H26
SMILES	c1cc(ccc1/C=C/c1ccc(c(c1)c1ccc(cc1)C)c1ccc(cc1)C)C
Title of publication	N-heterocyclic carbene catalyzed reaction of cinnamils leading to the formation of 2,3,8-triaryl vinyl fulvenes: an uncommon transformation.
Authors of publication	Sinu, C. R.; Suresh, Eringathodi; Nair, Vijay
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	24
Pages of publication	6230 - 6233
a	6.2651 ± 0.0007 Å
b	11.9132 ± 0.0012 Å
c	14.2495 ± 0.0015 Å
α	92.588 ± 0.002°
β	94.143 ± 0.002°
γ	97.956 ± 0.002°
Cell volume	1048.92 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0461
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	1513237.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.	1513237.cif
92116	2014-01-12	cif/ Adding structures of 1513237 via cif-deposit CGI script.	1513237.cif