Crystallography Open Database

Information card for entry 7112111

Preview

Coordinates	7112111.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 N5 O4 S
Calculated formula	C17 H17 N5 O4 S
SMILES	S(=O)(=O)(C[C@@H](c1ccccc1)[C@H](N(=O)=O)C)c1n(nnn1)c1ccccc1
Title of publication	Enantioselective formal alpha-allylation of nitroalkanes through a chiral iminophosphorane-catalyzed Michael reaction-Julia-Kocienski olefination sequence
Authors of publication	Daisuke Uraguchi; Shinji Nakamura; Hitoshi Sasaki; Yuki Konakade; Takashi Ooi
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3491
a	6.949 ± 0.002 Å
b	24.489 ± 0.009 Å
c	10.96 ± 0.004 Å
α	90°
β	103.085 ± 0.007°
γ	90°
Cell volume	1816.7 ± 1.1 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0904
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180235 (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 7/11/21.	7112111.cif
105894	2014-03-14	cif/ Adding structures of 7112111 via cif-deposit CGI script.	7112111.cif