Crystallography Open Database

Information card for entry 4034605

Preview

Coordinates	4034605.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 Cl F N2 O2
Calculated formula	C16 H20 Cl F N2 O2
SMILES	ClC(=O)N1[C@H](N(C(=O)[C@@H]1Cc1cc(F)ccc1)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	5.9927 ± 0.0001 Å
b	15.8308 ± 0.0003 Å
c	16.9752 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1610.42 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0401
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	4034605.cif