Crystallography Open Database

Information card for entry 1507525

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Structure parameters

Formula	C14 H21 N3 O5
Calculated formula	C14 H21 N3 O5
SMILES	N1(C)[C@]([C@@H]([C@@](N(=O)=O)(CC1)C)CC(=O)C)(C(=O)OCC)C#N
Title of publication	A Heterocycle-Forming Double Michael Reaction. [5 + 1] Annulation Route to Highly Substituted and Functionalized Piperidines
Authors of publication	Hughes, Freddie; Grossman, Robert B.
Journal of publication	Organic Letters
Year of publication	2001
Journal volume	3
Journal issue	18
Pages of publication	2911
a	6.563 ± 0.0004 Å
b	10.748 ± 0.0006 Å
c	22.495 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1586.78 ± 0.16 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	4
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	0.054
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1507525.cif
176729	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.	1507525.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507525.cif
54229	2012-04-24	cif/ Adding structures of 1507524, 1507525, 1507526 via cif-deposit CGI script.	1507525.cif