Crystallography Open Database

Information card for entry 4126225

Preview

Coordinates	4126225.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H27 N O6
Calculated formula	C20 H27 N O6
SMILES	O[C@@]1(ON=C([C@@H]1CC(=O)OC(C)(C)C)c1ccccc1)C(=O)OC(C)(C)C
Title of publication	Catalytic Enantioselective [3 + 2] Cycloaddition of α-Keto Ester Enolates and Nitrile Oxides.
Authors of publication	Bartlett, Samuel L.; Sohtome, Yoshihiro; Hashizume, Daisuke; White, Peter S.; Sawamura, Miki; Johnson, Jeffrey S.; Sodeoka, Mikiko
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	25
Pages of publication	8661 - 8666
a	10.6716 ± 0.00019 Å
b	11.1383 ± 0.0002 Å
c	34.5954 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4112.13 ± 0.13 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 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	0.0351
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0725
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
200670 (current)	2017-09-12	cif/ Updating files of 4126225 Original log message: Adding full bibliography for 4126225.cif.	4126225.cif
197858	2017-06-16	cif/ Adding structures of 4126225 via cif-deposit CGI script.	4126225.cif