Crystallography Open Database

Information card for entry 1517818

Preview

Coordinates	1517818.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H30 N2 O6
Calculated formula	C22 H30 N2 O6
SMILES	O=C(OC(C)(C)C)N1C(=O)[C@@H](N(C(=O)c2ccccc12)C(=O)OC(C)(C)C)C(C)C
Title of publication	Enantioselective Deprotonative Ring Contraction of N1-Methyl-N4-Boc-benzo[e][1,4]diazepine-2,5-diones.
Authors of publication	Antolak, Stephanie A.; Yao, Zhong-Ke; Richoux, Gary M.; Slebodnick, Carla; Carlier, Paul R.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	19
Pages of publication	5204 - 5207
a	9.05087 ± 0.00007 Å
b	13.52501 ± 0.00011 Å
c	18.54998 ± 0.00014 Å
α	90°
β	90°
γ	90°
Cell volume	2270.76 ± 0.03 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.0303
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0755
Weighted residual factors for all reflections included in the refinement	0.0763
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54184 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.	1517818.cif
124914	2014-10-06	cif/ Updating files of 1517816, 1517817, 1517818, 1517819 Original log message: Adding full bibliography for 1517816--1517819.cif.	1517818.cif
124187	2014-09-24	cif/ Adding structures of 1517818 via cif-deposit CGI script.	1517818.cif