Crystallography Open Database

Information card for entry 4124729

Preview

Coordinates	4124729.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H25 B10 N O
Calculated formula	C17 H25 B10 N O
SMILES	O1[C]2345[C]678([C@@H](N=C9[C@@]1(C=CC=C9C)C)c1ccccc1)[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132.O1[C]2345[C]678([C@H](N=C9[C@]1(C=CC=C9C)C)c1ccccc1)[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132
Title of publication	An Unprecedented Formal [5 + 2] Cycloaddition of Nitrones with o-Carboryne via Tandem [3 + 2] Cycloaddition/Oxygen Migration/Aromatization Sequence.
Authors of publication	Zhao, Da; Zhang, Jiji; Xie, Zuowei
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	43
Pages of publication	13938 - 13942
a	10.8677 ± 0.0011 Å
b	11.0938 ± 0.0012 Å
c	17.548 ± 0.0017 Å
α	90°
β	102.555 ± 0.006°
γ	90°
Cell volume	2065.1 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0682
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1334
Weighted residual factors for all reflections included in the refinement	0.1471
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
170076 (current)	2015-11-06	cif/ Updating files of 4124728, 4124729 Original log message: Adding full bibliography for 4124728--4124729.cif.	4124729.cif
169727	2015-10-24	cif/ Adding structures of 4124728, 4124729 via cif-deposit CGI script.	4124729.cif