Crystallography Open Database

Information card for entry 4107205

Preview

Coordinates	4107205.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(4aR,9aS)-4-hydroxy-4,4a,9,9a-tetrahydroindeno[2,1-b][1,4]oxazin-3(2H)-one
Formula	C11 H11 N O3
Calculated formula	C11 H11 N O3
SMILES	O1CC(=O)N(O)[C@H]2[C@@H]1Cc1ccccc21
Title of publication	Catalytic Kinetic Resolution of Cyclic Secondary Amines
Authors of publication	Michael Binanzer; Sheng-Ying Hsieh; Jeffrey W. Bode
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	19698 - 19701
a	4.6161 ± 0.0004 Å
b	10.4035 ± 0.0008 Å
c	19.2977 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	926.74 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0699
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	0.794
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
178818 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/72.	4107205.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107205.cif
54857	2012-04-30	cif/ Adding structures of 4107205 via cif-deposit CGI script.	4107205.cif