Crystallography Open Database

Information card for entry 1514002

Preview

Coordinates	1514002.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H23 N O
Calculated formula	C19 H23 N O
SMILES	O=C(/C=C1\NC2C[C@H]3C[C@H](CC1C3)C2)c1ccc(C)cc1
Title of publication	A novel photoinduced ring opening and isomerization of adamantane-2-spiro isoxazolines using Mo(CO)6
Authors of publication	Annamalai Senthilvelan; Gene-Hsiang Lee; Wen-Sheng Chung
Journal of publication	Tetrahedron Letters
Year of publication	2006
Journal volume	47
Journal issue	40
Pages of publication	7179 - 7183
a	9.8122 ± 0.0001 Å
b	12.9988 ± 0.0002 Å
c	13.1727 ± 0.0002 Å
α	106.823 ± 0.0009°
β	101.908 ± 0.0008°
γ	94.8232 ± 0.0009°
Cell volume	1554.97 ± 0.04 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0879
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1329
Weighted residual factors for all reflections included in the refinement	0.1572
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	1514002.cif
108030	2014-03-26	cif/ Adding structures of 1514002 via cif-deposit CGI script.	1514002.cif