Crystallography Open Database

Information card for entry 1504877

Preview

Coordinates	1504877.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 N O2
Calculated formula	C22 H23 N O2
SMILES	O1N(=O)=C([C@H]([C@@H]1/C(=C/C)c1ccccc1)C)/C(=C/C)c1ccccc1.O1N(=O)=C([C@@H]([C@H]1/C(=C/C)c1ccccc1)C)/C(=C/C)c1ccccc1
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	9.7549 ± 0.0007 Å
b	15.8328 ± 0.0012 Å
c	12.3179 ± 0.0009 Å
α	90°
β	98.174 ± 0.001°
γ	90°
Cell volume	1883.1 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0788
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.14
Weighted residual factors for all reflections included in the refinement	0.159
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	1504877.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504877.cif
42427	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504877 via cif-deposit CGI script.	1504877.cif