Crystallography Open Database

Information card for entry 7112068

7112067 << 7112068 >> 7112069

Preview

Coordinates	7112068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 N3 O5
Calculated formula	C18 H17 N3 O5
SMILES	c1(cc(ccc1)[C@@H]1[C@@H](c2cc(ccc2)N(=O)=O)N2CCC[C@@H]2O1)N(=O)=O.c1(cc(ccc1)[C@H]1[C@H](c2cc(ccc2)N(=O)=O)N2CCC[C@H]2O1)N(=O)=O
Title of publication	Functionalization of an sp^3^ C-H bond via a redox-neutral domino reaction: diastereoselective synthesis of hexahydropyrrolo[2,1-b]oxazoles
Authors of publication	Matiur Rahman; Avik Kumar Bagdi; Subhajit Mishra; Alakananda Hajra
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	2951
a	28.429 ± 0.003 Å
b	8.512 ± 0.0007 Å
c	15.7378 ± 0.0013 Å
α	90°
β	117.577 ± 0.004°
γ	90°
Cell volume	3375.7 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1039
Residual factor for significantly intense reflections	0.0951
Weighted residual factors for significantly intense reflections	0.2909
Weighted residual factors for all reflections included in the refinement	0.3089
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
180234 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/20.	7112068.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112068.cif
103768	2014-03-07	cif/ Adding structures of 7112068 via cif-deposit CGI script.	7112068.cif