Crystallography Open Database

Information card for entry 1571407

Preview

Coordinates	1571407.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(3R,5S)-5-([1,1'-biphenyl]-4-ylmethyl)-3-methylpyrrolidin-2-one
Formula	C18 H19 N O
Calculated formula	C18 H19 N O
Title of publication	Synthesis of a sacubitril precursor via the construction of one-pot chemoenzymatic cascades
Authors of publication	Chen, Long; Qu, Ge; Cai, Zhiqiang; Yuan, Bo; Sun, Zhoutong
Journal of publication	Catalysis Science & Technology
Year of publication	2024
Journal volume	14
Journal issue	10
Pages of publication	2817 - 2824
a	10.6039 ± 0.0003 Å
b	8.8338 ± 0.0002 Å
c	15.3191 ± 0.0003 Å
α	90°
β	92.902 ± 0.002°
γ	90°
Cell volume	1433.14 ± 0.06 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.14
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
292753 (current)	2024-07-05	cif/ Updating files of 1571407 Original log message: Adding full bibliography for 1571407.cif.	1571407.cif
291136	2024-04-09	cif/ Adding structures of 1571407 via cif-deposit CGI script.	1571407.cif