Crystallography Open Database

Information card for entry 1543030

Preview

Coordinates	1543030.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 B N O4 S
Calculated formula	C10 H12 B N O4 S
SMILES	S1C[C@@H]2[NH]3[B@](OC2=O)(O)c2ccccc2[C@@H]13.O
Title of publication	Fast and selective labeling of N-terminal cysteines at neutral pH via thiazolidino boronate formation.
Authors of publication	Bandyopadhyay, Anupam; Cambray, Samantha; Gao, Jianmin
Journal of publication	Chemical science
Year of publication	2016
Journal volume	7
Journal issue	7
Pages of publication	4589 - 4593
a	5.8323 ± 0.0004 Å
b	6.989 ± 0.0004 Å
c	13.7431 ± 0.0009 Å
α	97.28 ± 0.002°
β	98.85 ± 0.002°
γ	91.576 ± 0.002°
Cell volume	548.43 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0261
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.0703
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
190060 (current)	2017-01-09	cif/ Updating files of 1543030 Original log message: Adding full bibliography for 1543030.cif.	1543030.cif
185112	2016-08-07	cif/ Updating files of 1543030 Original log message: Adding full bibliography for 1543030.cif.	1543030.cif
181490	2016-04-05	cif/ Adding structures of 1543030 via cif-deposit CGI script.	1543030.cif