Crystallography Open Database

Information card for entry 1513955

Preview

Coordinates	1513955.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	trans-(2-allyl-2-methyl-3-oxotetrahydrofuran-5-yl)methyl 4-nitrobenzoate
Formula	C16 H17 N O6
Calculated formula	C16 H17 N O6
SMILES	O1[C@](C(=O)C[C@H]1COC(=O)c1ccc(N(=O)=O)cc1)(C)CC=C.O1[C@@](C(=O)C[C@@H]1COC(=O)c1ccc(N(=O)=O)cc1)(C)CC=C
Title of publication	Rhodium(II)-Catalyzed Stereocontrolled Synthesis of Dihydrofuran-3-imines from 1-Tosyl-1,2,3-triazoles.
Authors of publication	Boyer, Alistair
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	6
Pages of publication	1660 - 1663
a	7.5175 ± 0.0003 Å
b	10.5792 ± 0.0004 Å
c	11.8536 ± 0.0005 Å
α	115.153 ± 0.002°
β	102.95 ± 0.002°
γ	96.901 ± 0.002°
Cell volume	806.44 ± 0.06 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0604
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1148
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation probe	x-ray
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
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.	1513955.cif
107917	2014-03-23	cif/ Adding structures of 1513955 via cif-deposit CGI script.	1513955.cif