Crystallography Open Database

Information card for entry 4514216

Preview

Coordinates	4514216.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H43 O P Si
Calculated formula	C42 H43 O P Si
SMILES	P1([C@H](CC[C@@H]1C)C)c1ccc2ccccc2c1c1c(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)ccc2ccccc12
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	10.3642 ± 0.00016 Å
b	10.71104 ± 0.00015 Å
c	30.9626 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3437.2 ± 0.08 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	0.0255
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0605
Weighted residual factors for all reflections included in the refinement	0.0614
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
202650 (current)	2017-11-07	cif/ Updating files of 4514216, 4514217 Original log message: Adding full bibliography for 4514216--4514217.cif.	4514216.cif
201519	2017-09-30	cif/ Adding structures of 4514216 via cif-deposit CGI script.	4514216.cif