Crystallography Open Database

Information card for entry 1504978

Preview

Coordinates	1504978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H28
Calculated formula	C30 H28
SMILES	C(=C1CC(c2c1cc1c(c2)cccc1)CCCC)(c1ccccc1)c1ccccc1
Title of publication	Palladium-catalyzed highly regioselective [3 + 2] cycloaddition reactions of alkylidenecyclopropa[b]naphthalenes with alkenes or alkynes: an efficient synthesis of 1(3)-alkylidene-2,3-dihydro-1H-benzo[f]indenes and 1-alkylidene-1H-benzo[f]indenes.
Authors of publication	Chen, Wanli; Cao, Jian; Huang, Xian
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	24
Pages of publication	5537 - 5540
a	11.8669 ± 0.0013 Å
b	9.9929 ± 0.0011 Å
c	19.656 ± 0.002 Å
α	90°
β	101.36 ± 0.002°
γ	90°
Cell volume	2285.2 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1006
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1361
Weighted residual factors for all reflections included in the refinement	0.1548
Goodness-of-fit parameter for all reflections included in the refinement	0.919
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
176729 (current)	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.	1504978.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504978.cif
42516	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504978 via cif-deposit CGI script.	1504978.cif