Crystallography Open Database

Information card for entry 1557435

Preview

Coordinates	1557435.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 B N2 O5
Calculated formula	C20 H19 B N2 O5
SMILES	[N]12(CC(=O)O[B]2(OC(=O)C1)c1ccccc1)CCCOc1c(cccc1)C#N
Title of publication	meta-Selective C‒H functionalisation of aryl boronic acids directed by a MIDA-derived boronate ester
Authors of publication	Williams, Alexander F.; White, Andrew J. P.; Spivey, Alan C.; Cordier, Christopher J.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	12
Pages of publication	3301 - 3306
a	9.8085 ± 0.0005 Å
b	8.9262 ± 0.0004 Å
c	21.7277 ± 0.0009 Å
α	90°
β	99.222 ± 0.005°
γ	90°
Cell volume	1877.73 ± 0.15 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257412 (current)	2020-10-06	cif/ Updating files of 1557435 Original log message: Adding full bibliography for 1557435.cif.	1557435.cif
250256	2020-04-05	cif/ Updating files of 1557435 Original log message: Adding full bibliography for 1557435.cif.	1557435.cif
248721	2020-03-04	cif/ Adding structures of 1557435 via cif-deposit CGI script.	1557435.cif