Crystallography Open Database

Information card for entry 1506313

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Structure parameters

Chemical name	(3S,5R,6S)-2,6,7-Trimethyl-5-phenyl-1,4-dioxa-7-azaspiro[2.5]octan-8-one
Formula	C14 H17 N O3
Calculated formula	C14 H17 N O3
SMILES	O1[C@@H](C)[C@]21O[C@@H]([C@@H](N(C2=O)C)C)c1ccccc1
Title of publication	Enantioselective synthesis of functionalized medium-sized oxacycles.
Authors of publication	Pansare, Sunil V.; Adsool, Vikrant A.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	25
Pages of publication	5897 - 5899
a	8.6454 ± 0.0012 Å
b	10.7876 ± 0.0017 Å
c	13.704 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1278.1 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 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	0.0496
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.7107 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.	1506313.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1506313.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506313.cif
48181	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506313 via cif-deposit CGI script.	1506313.cif