Crystallography Open Database

Information card for entry 4026750

Preview

Coordinates	4026750.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6,7-dibenzyloxy-3-oxo-tetrahydro-pyrrolo[1,2-c]oxaza-5-carbonitrile
Formula	C21 H20 N2 O4
Calculated formula	C21 H20 N2 O4
SMILES	O([C@@H]1[C@H]2N(C(=O)OC2)[C@@H]([C@@H]1OCc1ccccc1)C#N)Cc1ccccc1
Title of publication	Stereoselective Total Synthesis of Aminoiminohexitols via Carbamate Annulation
Authors of publication	Anna L. Win-Mason; Seino A. K. Jongkees; Stephen G. Withers; Peter C. Tyler; Mattie S. M. Timmer; Bridget L. Stocker
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	9611 - 9621
a	6.9022 ± 0.0002 Å
b	8.7137 ± 0.0003 Å
c	30.7371 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1848.64 ± 0.1 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 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	0.042587
Residual factor for significantly intense reflections	0.035161
Weighted residual factors for all reflections included in the refinement	0.07879
Goodness-of-fit parameter for all reflections included in the refinement	1.05893
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
178446 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/67.	4026750.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026750.cif
40825	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026750 via cif-deposit CGI script.	4026750.cif