Crystallography Open Database

Information card for entry 1514346

Preview

Coordinates	1514346.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 Br Cl2 N O
Calculated formula	C16 H14 Br Cl2 N O
SMILES	Brc1ccc(cc1)[C@@H]1OCN[C@@H](C1)c1ccc(Cl)c(Cl)c1.Brc1ccc(cc1)[C@H]1OCN[C@H](C1)c1ccc(Cl)c(Cl)c1
Title of publication	Ru-Catalyzed Rearrangement of N-Methyl Isoxazolidines to N-H 1,3-Oxazinanes: A Strategy of Self-Hydride Transferring Cleavage of N-O Bonds.
Authors of publication	Yao, Chuan-Zhi; Xiao, Zu-Feng; Liu, Jie; Ning, Xiao-Shan; Kang, Yan-Biao
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	9
Pages of publication	2498 - 2501
a	7.8952 ± 0.0005 Å
b	12.0717 ± 0.0008 Å
c	16.5793 ± 0.0007 Å
α	90°
β	97.133 ± 0.005°
γ	90°
Cell volume	1567.92 ± 0.16 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1075
Residual factor for significantly intense reflections	0.0873
Weighted residual factors for significantly intense reflections	0.2472
Weighted residual factors for all reflections included in the refinement	0.28
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1514346.cif
112825	2014-05-04	cif/ Updating files of 1514346 Original log message: Adding full bibliography for 1514346.cif.	1514346.cif
109521	2014-04-16	cif/ Adding structures of 1514346 via cif-deposit CGI script.	1514346.cif