Crystallography Open Database

Information card for entry 4110017

Preview

Coordinates	4110017.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H30 Cl N O5
Calculated formula	C33 H30 Cl N O5
SMILES	Clc1ccc([C@@H]2N(OCC(=C)C[C@]2(c2cccc3c2cccc3)C(=O)OC)c2ccc(cc2)C(=O)OCC)cc1
Title of publication	γ-Methylidene-δ-valerolactones as a Coupling Partner for Cycloaddition: Palladium-Catalyzed [4 + 3] Cycloaddition with Nitrones
Authors of publication	Ryo Shintani; Masataka Murakami; Tamio Hayashi
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	12356 - 12357
a	9.509 ± 0.004 Å
b	12.566 ± 0.006 Å
c	12.51 ± 0.008 Å
α	90°
β	106.781 ± 0.018°
γ	90°
Cell volume	1431.2 ± 1.3 Å³
Cell temperature	123.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.052
Weighted residual factors for all reflections included in the refinement	0.0597
Goodness-of-fit parameter for all reflections included in the refinement	0.909
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
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.	4110017.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110017.cif
59221	2012-06-05	cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters.	4110017.cif
59116	2012-06-03	smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif	4110017.cif