Crystallography Open Database

Information card for entry 4030542

Preview

Coordinates	4030542.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Furodioxazocin
Chemical name	(3S,6aS,7aR,10aR,10bR)-1-benzyl-9,9-dimethylhexahydro-1H-3,10b-methano [1,3]dioxolo[4',5':4,5]furo[3,2-c][1,6,2]dioxazocine
Formula	C18 H23 N O5
Calculated formula	C18 H23 N O5
SMILES	N1(O[C@@H]2COC[C@H]3O[C@@H]4OC(O[C@@H]4[C@]13C2)(C)C)Cc1ccccc1
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	5.906 ± 0.002 Å
b	9.576 ± 0.004 Å
c	29.275 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	1655.7 ± 1.2 Å³
Cell temperature	296 ± 2 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	0.045
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.0803
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
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.	4030542.cif
130322	2015-02-03	cif/ Adding structures of 4030542 via cif-deposit CGI script.	4030542.cif