Crystallography Open Database

Information card for entry 1502453

Preview

Coordinates	1502453.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S)-(-)-1-(4-Bromobenzylidene)-2-isopropenyl-1,2- dihydronaphtho[2,1-b]furan [(S)-(-)-3k]
Formula	C22 H17 Br O
Calculated formula	C22 H17 Br O
SMILES	Brc1ccc(/C=C2\[C@@H](Oc3c2c2ccccc2cc3)C(=C)C)cc1
Title of publication	Rhodium-catalyzed olefin isomerization/enantioselective intramolecular Alder-ene reaction cascade.
Authors of publication	Okamoto, Ryuichi; Okazaki, Eri; Noguchi, Keiichi; Tanaka, Ken
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	18
Pages of publication	4894 - 4897
a	5.6443 ± 0.0001 Å
b	8.8426 ± 0.0002 Å
c	33.8277 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1688.35 ± 0.06 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0202
Residual factor for significantly intense reflections	0.0198
Weighted residual factors for significantly intense reflections	0.0506
Weighted residual factors for all reflections included in the refinement	0.0509
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	1502453.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502453.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502453.cif
35751	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502453 via cif-deposit CGI script.	1502453.cif