Crystallography Open Database

Information card for entry 1511971

1511970 << 1511971 >> 1511972

Preview

Coordinates	1511971.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H24 Cl N O5 S
Calculated formula	C25 H24 Cl N O5 S
SMILES	c1(ccc(cc1)[C@@H]1[C@H]2[C@@H]([C@H](C(=O)OC)N1)[C@@]1([C@@H](CC2=O)Sc2ccccc2)CCC(=O)O1)Cl
Title of publication	Silver-Catalyzed Enantioselective Desymmetrization: Facile Access to Spirolactone-Pyrrolidines Containing a Spiro Quaternary Stereogenic Center
Authors of publication	Liu, Kang; Teng, Huai-Long; Yao, Lu; Tao, Hai-Yan; Wang, Chun-Jiang
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	9
Pages of publication	2250
a	10.2524 ± 0.001 Å
b	13.6597 ± 0.0014 Å
c	17.1559 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2402.6 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0521
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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.	1511971.cif
85852	2013-05-07	cif/ Adding structures of 1511971 via cif-deposit CGI script.	1511971.cif