Crystallography Open Database

Information card for entry 1552498

Preview

Coordinates	1552498.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 B N3 O3
Calculated formula	C18 H20 B N3 O3
SMILES	O[B@]12N(N=Cc3c2cccc3)C(=O)[C@H]([N]1(C)C)Cc1ccc(O)cc1.O[B@@]12N(N=Cc3c2cccc3)C(=O)[C@@H]([N]1(C)C)Cc1ccc(O)cc1
Title of publication	β-Hydroxy-Stabilized Boron-Nitrogen Heterocycles Enable Rapid and Efficient C-Terminal Protein Modification.
Authors of publication	Gu, Han; Ghosh, Saptarshi; Staples, Richard J.; Bane, Susan L.
Journal of publication	Bioconjugate chemistry
Year of publication	2019
Journal volume	30
Journal issue	10
Pages of publication	2604 - 2613
a	9.3691 ± 0.0001 Å
b	7.7317 ± 0.0001 Å
c	23.2871 ± 0.0003 Å
α	90°
β	101.26 ± 0.001°
γ	90°
Cell volume	1654.43 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0412
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
220329 (current)	2019-10-29	cif/ Adding structures of 1552497, 1552498, 1552499 via cif-deposit CGI script.	1552498.cif