Crystallography Open Database

Information card for entry 1513153

Preview

Coordinates	1513153.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H21 N O4 S
Calculated formula	C17 H21 N O4 S
SMILES	S1(=O)(=O)N2[C@@H](C3CCCCC3)CC(=O)C[C@@H]2c2c(O1)cccc2
Title of publication	Enantioselective [4 + 2] Cycloaddition of CyclicN-Sulfimines and Acyclic Enones or Ynones: A Concise Route to Sulfamidate-Fused 2,6-Disubstituted Piperidin-4-ones
Authors of publication	Liu, Yong; Kang, Tai-Ran; Liu, Quan-Zhong; Chen, Lian-Mei; Wang, Ya-Chuan; Liu, Jie; Xie, Yong-Mei; Yang, Jin-Liang; He, Long
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	23
Pages of publication	6090
a	9.255 ± 0.0008 Å
b	8.8201 ± 0.0007 Å
c	10.2868 ± 0.0008 Å
α	90°
β	107.491 ± 0.008°
γ	90°
Cell volume	800.89 ± 0.12 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 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 all reflections	0.0434
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	1513153.cif
91731	2013-12-13	cif/ Adding structures of 1513153 via cif-deposit CGI script.	1513153.cif