Crystallography Open Database

Information card for entry 7246049

Preview

Coordinates	7246049.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H25 N O7 S
Calculated formula	C13 H25 N O7 S
SMILES	[C@H]1(CC[C@H](CO1)[NH3+])CO.c1(ccc(cc1)S(=O)(=O)[O-])C.O.O
Title of publication	Utilizing biocatalysis and a sulfolane-mediated reductive acetal opening to access nemtabrutinib from cyrene
Authors of publication	Kuhl, Nadine; Turnbull, Ben W. H.; Ji, Yining; Larson, Reed T.; Shevlin, Michael; Prier, Christopher K.; Chung, Cheol K.; Desmond, Richard; Guetschow, Erik; He, Cyndi Qixin; Itoh, Tetsuji; Kuethe, Jeffrey T.; Newman, Justin A.; Reibarkh, Mikhail; Rivera, Nelo R.; Shang, Gao; Wang, Zhixun; Zewge, Daniel; Thaisrivongs, David A.
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	2
Pages of publication	606 - 613
a	7.9459 ± 0.0009 Å
b	13.5525 ± 0.0012 Å
c	15.5352 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1672.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.0329
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
281478 (current)	2023-03-04	cif/ Updating files of 7246049, 7246050 Original log message: Adding full bibliography for 7246049--7246050.cif.	7246049.cif
280027	2022-12-24	cif/ Adding structures of 7246049, 7246050 via cif-deposit CGI script.	7246049.cif