Crystallography Open Database

Information card for entry 1504064

Preview

Coordinates	1504064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H26 Br N O4
Calculated formula	C25 H26 Br N O4
SMILES	Brc1cc2c(N(C)C(=O)[C@]32OCC(=C)C[C@]3(c2ccccc2)C(=O)OC(C)(C)C)cc1.Brc1cc2c(N(C)C(=O)[C@@]32OCC(=C)C[C@@]3(c2ccccc2)C(=O)OC(C)(C)C)cc1
Title of publication	Stereoselective synthesis of spirooxindoles by palladium-catalyzed decarboxylative cyclization of gamma-methylidene-delta-valerolactones with isatins.
Authors of publication	Shintani, Ryo; Hayashi, Shin-ya; Murakami, Masataka; Takeda, Momotaro; Hayashi, Tamio
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	16
Pages of publication	3754 - 3756
a	17.103 ± 0.004 Å
b	8.857 ± 0.002 Å
c	29.744 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	4505.7 ± 1.9 Å³
Cell temperature	123.1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504064.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504064.cif
39343	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504064 via cif-deposit CGI script.	1504064.cif