Crystallography Open Database

Information card for entry 7245524

Preview

Coordinates	7245524.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H23 N O S
Calculated formula	C17 H23 N O S
SMILES	S(=O)(N[C@@H](CC)c1cccc2ccccc12)C(C)(C)C
Title of publication	Scalable synthesis and structural characterization of reversible KLK6 inhibitors
Authors of publication	Baumann, Andreas; Isak, Daniel; Lohbeck, Jasmin; Jagtap, Pravin Kumar Ankush; Hennig, Janosch; Miller, Aubry K.
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	41
Pages of publication	26989 - 26993
a	7.5133 ± 0.0004 Å
b	9.5794 ± 0.0004 Å
c	12.1165 ± 0.0006 Å
α	90°
β	105.166 ± 0.0012°
γ	90°
Cell volume	841.69 ± 0.07 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0692
Weighted residual factors for all reflections included in the refinement	0.0721
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7245524.html