Crystallography Open Database

Information card for entry 1513061

Preview

Coordinates	1513061.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	isophorone amino nitrimine
Formula	C10 H22 N3 O3
Calculated formula	C10 H22 N3 O3
SMILES	O.O=N(=O)NC[C@]1(C[C@@H](N)CC(C)(C1)C)C.O.O=N(=O)NC[C@@]1(C[C@H](N)CC(C)(C1)C)C
Title of publication	Heptachloroepoxides - theoretical versus experimental study of the embedded samples in the matrixes of organic crystals
Authors of publication	Ivanova, Bojidarka; Spiteller, Michael
Journal of publication	Journal of Inclusion Phenomena and Macrocyclic Chemistry
Year of publication	2013
Journal volume	76
Pages of publication	415
a	10.9481 ± 0.0015 Å
b	14.463 ± 0.003 Å
c	8.0063 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1267.7 ± 0.4 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0804
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1548
Weighted residual factors for all reflections included in the refinement	0.167
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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.	1513061.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1513061.cif
91877	2013-12-18	cif/1/51/30/ Fixing bibliographies for CIFs 1513042-1513064: moving author contacts from '_chemical_name_systematic' field to appropriate tags. Adding DOIs where missing.	1513061.cif
91398	2013-12-13	cif/ Adding structures of 1513061 via cif-deposit CGI script.	1513061.cif