Crystallography Open Database

Information card for entry 1504878

Preview

Coordinates	1504878.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H23 N O2
Calculated formula	C16 H23 N O2
SMILES	O=N1O[C@H]([C@@H](C=1C1CCCCC=1)C)C1=CCCCC1.O=N1O[C@@H]([C@H](C=1C1CCCCC=1)C)C1=CCCCC1
Title of publication	Proline as Lewis base catalyst: diastereoselective synthesis of isoxazoline-N-oxide through [3 + 2] cycloaddition.
Authors of publication	Duan, Haifeng; Sun, Xiaohua; Liao, Wenyan; Petersen, Jeffrey L.; Shi, Xiaodong
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	18
Pages of publication	4113 - 4116
a	6.4956 ± 0.0005 Å
b	18.0854 ± 0.0016 Å
c	24.885 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2923.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0773
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1224
Weighted residual factors for all reflections included in the refinement	0.1444
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1504878.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504878.cif
42428	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504878 via cif-deposit CGI script.	1504878.cif