Crystallography Open Database

Information card for entry 1507600

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Structure parameters

Formula	C17 H23 N O3 S
Calculated formula	C17 H23 N O3 S
SMILES	S(=O)(=O)(N1CC(=C(C(=O)C1)C)C(C)(C)C)c1ccc(cc1)C
Title of publication	A Single Step Approach to Piperidines via Ni-Catalyzed β-Carbon Elimination.
Authors of publication	Kumar, Puneet; Louie, Janis
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	8
Pages of publication	2026 - 2029
a	8.7602 ± 0.0013 Å
b	19.148 ± 0.003 Å
c	10.7909 ± 0.0016 Å
α	90°
β	110.824 ± 0.011°
γ	90°
Cell volume	1691.8 ± 0.5 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1173
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1321
Weighted residual factors for all reflections included in the refinement	0.1638
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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.	1507600.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.	1507600.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507600.cif
57555	2012-05-18	cif/ Adding structures of 1507600 via cif-deposit CGI script.	1507600.cif