Crystallography Open Database

Information card for entry 4514217

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Structure parameters

Formula	C18 H13 Cl2 N O
Calculated formula	C18 H13 Cl2 N O
Title of publication	Ketene Aminal Phosphates: Competent Substrates for Enantioselective Pd(0)-Catalyzed C–H Functionalizations
Authors of publication	Grosheva, Daria; Cramer, Nicolai
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	11
Pages of publication	7417
a	4.7873 ± 0.0001 Å
b	12.3631 ± 0.0002 Å
c	25.26 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1495.04 ± 0.05 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
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	0.0335
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0853
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4514217.cif
202650	2017-11-07	cif/ Updating files of 4514216, 4514217 Original log message: Adding full bibliography for 4514216--4514217.cif.	4514217.cif
201520	2017-09-30	cif/ Adding structures of 4514217 via cif-deposit CGI script.	4514217.cif