Crystallography Open Database

Information card for entry 4034609

Preview

Coordinates	4034609.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H21 Cl N2 O2
Calculated formula	C12 H21 Cl N2 O2
SMILES	ClC(=O)N1[C@H](N(C(=O)[C@@H]1C(C)C)C)C(C)(C)C
Title of publication	Amino Acid-Derived trans- N-Chloroformylimidazolidinones: Scalable, Stereoselective Synthesis, Structure, and Utility.
Authors of publication	Amer, Mostafa Mahmoud; Abas, Hossay; Leonard, Daniel J.; Ward, John W.; Clayden, Jonathan
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	11
Pages of publication	7199 - 7206
a	8.11 ± 0.0001 Å
b	14.6693 ± 0.0002 Å
c	11.5814 ± 0.0002 Å
α	90°
β	94.617 ± 0.001°
γ	90°
Cell volume	1373.35 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.034
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0698
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
223089 (current)	2019-11-04	cif/ Adding structures of 4034603, 4034604, 4034605, 4034606, 4034607, 4034608, 4034609, 4034610 via cif-deposit CGI script.	4034609.cif