Crystallography Open Database

Information card for entry 8105561

Preview

Coordinates	8105561.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H24 N2 O4
Calculated formula	C16 H24 N2 O4
SMILES	O=C(NCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)COC
Title of publication	Crystal structure of tert-butyl (R)-(1-(benzylamino)-3-methoxy-1-oxopropan-2-yl)carbamate, C16H24N2O4
Authors of publication	Sun, Wei; Zhu, Zhi-Ling; Zuo, Li-Min; Zhao, Ting; Zhu, Ming-Hui; Shan, Guang-Zhi
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	234
Journal issue	1
Pages of publication	119 - 120
a	10.7872 ± 0.0002 Å
b	5.02626 ± 0.00011 Å
c	15.5479 ± 0.0003 Å
α	90°
β	94.2278 ± 0.0017°
γ	90°
Cell volume	840.7 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0402
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
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
276392 (current)	2022-06-29	cif/ Adding structures of 8105561 via cif-deposit CGI script.	8105561.cif