Crystallography Open Database

Information card for entry 4037786

Preview

Coordinates	4037786.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H29 N O3
Calculated formula	C22 H29 N O3
SMILES	OC[C@@H](CN([C@H](C)c1ccccc1)Cc1ccccc1)CCC(=O)OC
Title of publication	Preparation of β2-Homologous Amino Acids Bearing Polar Side Chains via a Collective Synthesis Strategy
Authors of publication	Liu, Shi; Gellman, Samuel H.
Journal of publication	The Journal of Organic Chemistry
Year of publication	2020
a	9.017 ± 0.003 Å
b	9.923 ± 0.003 Å
c	21.325 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	1908.1 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 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	0.0585
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1548
Weighted residual factors for all reflections included in the refinement	0.1562
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
246708 (current)	2020-01-11	cif/ Adding structures of 4037786 via cif-deposit CGI script.	4037786.cif