Crystallography Open Database

Information card for entry 1503940

Preview

Coordinates	1503940.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H23 N3 O5
Calculated formula	C20 H23 N3 O5
SMILES	O=N(=O)[C@@H]1[C@H](N(CC[C@]1(O)C)[C@H](C)c1ccc(N(=O)=O)cc1)c1ccccc1.O=N(=O)[C@H]1[C@@H](N(CC[C@@]1(O)C)[C@@H](C)c1ccc(N(=O)=O)cc1)c1ccccc1
Title of publication	One-pot asymmetric synthesis of substituted piperidines by exocyclic chirality induction.
Authors of publication	Chen, Yunfeng; Zhong, Cheng; Petersen, Jeffrey L.; Akhmedov, Novruz G.; Shi, Xiaodong
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	11
Pages of publication	2333 - 2336
a	13.0395 ± 0.0008 Å
b	14.0038 ± 0.0008 Å
c	10.7809 ± 0.0006 Å
α	90°
β	98.343 ± 0.001°
γ	90°
Cell volume	1947.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0721
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.141
Weighted residual factors for all reflections included in the refinement	0.158
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	Yes
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.	1503940.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503940.cif
39199	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503930, 1503931, 1503932, 1503933, 1503934, 1503935, 1503936, 1503937, 1503938, 1503939, 1503940 via cif-deposit CGI script.	1503940.cif