Crystallography Open Database

Information card for entry 4030541

Preview

Coordinates	4030541.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cyclopentaisooxazole
Chemical name	(3aR,5R,5aS,6aR,9aR,9bR)-1-benzyl-5-(benzyloxy)-8,8-dimethyloctahydro- [1,3]dioxolo[4'',5'':4',5']furo[3',2':1,5]cyclopenta[1,2-c]isoxazole
Formula	C25 H29 N O5
Calculated formula	C25 H29 N O5
Title of publication	Exploitation of in Situ Generated Sugar-Based Olefin Keto-Nitrones: Synthesis of Carbocycles, Heterocycles, and Nucleoside Derivatives.
Authors of publication	Das, Soumendra Nath; Chowdhury, Arpan; Tripathi, Neha; Jana, Prithwish K.; Mandal, Sukhendu B.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	80
Journal issue	2
Pages of publication	1136
a	9.66 ± 0.002 Å
b	10.965 ± 0.002 Å
c	10.599 ± 0.002 Å
α	90°
β	96.916 ± 0.012°
γ	90°
Cell volume	1114.5 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1208
Goodness-of-fit parameter for all reflections included in the refinement	0.976
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178484 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/05.	4030541.cif
130321	2015-02-03	cif/ Adding structures of 4030541 via cif-deposit CGI script.	4030541.cif