Crystallography Open Database

Information card for entry 4119162

4119161 << 4119162 >> 4119163

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Structure parameters

Formula	C15 H15 B F3 N O5 S
Calculated formula	C15 H15 B F3 N O5 S
Title of publication	Mechanistic Studies into Amine-Mediated Electrophilic Arene Borylation and Its Application in MIDA Boronate Synthesis
Authors of publication	Viktor Bagutski; Alessandro Del Grosso; Josue Ayuso Carrillo; Ian A. Cade; Matthew D. Helm; James R. Lawson; Paul J. Singleton; Sophia A. Solomon; Tommaso Marcelli; Michael J. Ingleson
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	474 - 487
a	25.828 ± 0.005 Å
b	11.176 ± 0.004 Å
c	25.728 ± 0.005 Å
α	90 ± 0.005°
β	109.39 ± 0.005°
γ	90 ± 0.005°
Cell volume	7005 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1267
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1581
Weighted residual factors for all reflections included in the refinement	0.1724
Goodness-of-fit parameter for all reflections included in the refinement	0.966
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4119162.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4119162.cif
103232	2014-02-27	cif/ Adding structures of 4119162 via cif-deposit CGI script.	4119162.cif