Crystallography Open Database

Information card for entry 1554909

Preview

Coordinates	1554909.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 B N O2
Calculated formula	C21 H24 B N O2
SMILES	B1(OC(C(O1)(C)C)(C)C)c1ccc2ccn(c2c1c1ccccc1)C
Title of publication	Platinum(0)-Catalyzed Indolyne Insertion into Bis(pinacolato)diboron Followed by Site-Selective Suzuki-Miyaura Cross-Coupling.
Authors of publication	Pareek, Manish; Fallon, Thomas; Oestreich, Martin
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	9
Pages of publication	2082 - 2085
a	9.82013 ± 0.00019 Å
b	15.1033 ± 0.0003 Å
c	12.9881 ± 0.0002 Å
α	90°
β	93.8267 ± 0.0017°
γ	90°
Cell volume	1922.05 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 0.1 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	0.0464
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238199 (current)	2019-11-24	cif/ Adding structures of 1554909 via cif-deposit CGI script.	1554909.cif