Crystallography Open Database

Information card for entry 2244210

Preview

Coordinates	2244210.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>tert</i>-Butyl <i>N</i>-acetylcarbamate
Formula	C7 H13 N O3
Calculated formula	C7 H13 N O3
SMILES	O(C(=O)NC(=O)C)C(C)(C)C
Title of publication	Synthesis, crystal structure and Hirshfeld surface analysis of <i>tert</i>-butyl <i>N</i>-acetylcarbamate
Authors of publication	El Mestehdi, Aly Dawa; Abba, Moctar; El Housseine, Mohamed Lemine; Ould Hadou, Abderrahmane; Barry, Aliou Hamady; Ould Elemine, Brahim; Jelsch, Christian; Gaye, Mohamed
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	10
Pages of publication	1072 - 1076
a	6.0404 ± 0.0006 Å
b	8.6114 ± 0.0007 Å
c	17.611 ± 0.0017 Å
α	90°
β	98.771 ± 0.009°
γ	90°
Cell volume	905.35 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0461
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0707
Weighted residual factors for all reflections included in the refinement	0.0716
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279109 (current)	2022-11-08	cif/ Adding structures of 2244210 via cif-deposit CGI script.	2244210.cif