Crystallography Open Database

Information card for entry 1520658

1520657 << 1520658 >> 1520659

Preview

Coordinates	1520658.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 N2 O6
Calculated formula	C19 H20 N2 O6
SMILES	O(C[C@H](C[C@@H](c1ccccc1)C)C)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1
Title of publication	Asymmetric Synthesis of Deoxypropionate Derivatives via Catalytic Hydrogenolysis of Enantioenriched Z-Ketene Heterodimers.
Authors of publication	Chen, Shi; Ibrahim, Ahmad A.; Mondal, Mukulesh; Magee, Anthony J.; Cruz, Adam J.; Wheeler, Kraig A.; Kerrigan, Nessan J.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	13
Pages of publication	3248 - 3251
a	5.8624 ± 0.0001 Å
b	9.6327 ± 0.0002 Å
c	31.868 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1799.61 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0476
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
152907 (current)	2015-08-05	cif/ Updating files of 1520658 Original log message: Adding full bibliography for 1520658.cif.	1520658.cif
139603	2015-06-25	cif/ Adding structures of 1520658 via cif-deposit CGI script.	1520658.cif