Crystallography Open Database

Information card for entry 1555427

Preview

Coordinates	1555427.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15.5 H20 B N2 O7.5 S
Calculated formula	C15.5 H20 B N2 O7.5 S
SMILES	[B]12([C@@H]3COS(=O)(=O)N[C@H]3c3ccccc3)[N](CC(=O)O1)(CC(=O)O2)C.C(=O)(C)C.[B]12([C@H]3COS(=O)(=O)N[C@@H]3c3ccccc3)[N](CC(=O)O1)(CC(=O)O2)C
Title of publication	Access to Cyclic Amino Boronates via Rhodium-Catalyzed Functionalization of Alkyl MIDA Boronates.
Authors of publication	St Denis, Jeffrey D.; Lee, C. Frank; Yudin, Andrei K.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	23
Pages of publication	5764 - 5767
a	10.3226 ± 0.0004 Å
b	15.7804 ± 0.0007 Å
c	11.1047 ± 0.0005 Å
α	90°
β	107.792 ± 0.001°
γ	90°
Cell volume	1722.38 ± 0.13 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 2 K
Number of distinct elements	6
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	0.0325
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0837
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
238655 (current)	2019-11-24	cif/ Adding structures of 1555427 via cif-deposit CGI script.	1555427.cif