Crystallography Open Database

Information card for entry 4026377

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Coordinates	4026377.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H29 Cl N O4 S
Calculated formula	C28 H29 Cl N O4 S
Title of publication	Synthesis of Nine-Membered Azlactones by Palladium-Catalyzed Ring-Expansion of γ-Methylidene-δ-valerolactones with Aziridines
Authors of publication	Ryo Shintani; Keiichi Ikehata; Tamio Hayashi
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	4776 - 4780
a	32.1162 ± 0.0006 Å
b	15.8781 ± 0.0003 Å
c	10.14064 ± 0.00018 Å
α	90°
β	105.405 ± 0.0008°
γ	90°
Cell volume	4985.37 ± 0.16 Å³
Cell temperature	93.1 K
Ambient diffraction temperature	93 ± 1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for all reflections included in the refinement	0.0616
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4026377.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026377.cif
38732	2012-03-06	../uploads/cif-deposit/cod/cif Adding structures of 4026377 via cif-deposit CGI script.	4026377.cif