Crystallography Open Database

Information card for entry 1557999

Preview

Coordinates	1557999.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H37 Br N O2 Si
Calculated formula	C31 H37 Br N O2 Si
Title of publication	Ring-fused cyclobutanes via cycloisomerization of alkylidenecyclopropane acylsilanes
Authors of publication	Eichenberger, Sarah; Hönig, Moritz; Richter, Matthieu J. R.; Gershoni-Poranne, Renana; Carreira, Erick M.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	20
Pages of publication	5294 - 5298
a	19.002 ± 0.0001 Å
b	8.3505 ± 0.0001 Å
c	18.6504 ± 0.0001 Å
α	90°
β	106.546 ± 0.001°
γ	90°
Cell volume	2836.83 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0362
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.0933
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
257341 (current)	2020-10-06	cif/ Updating files of 1557999 Original log message: Adding full bibliography for 1557999.cif.	1557999.cif
252734	2020-06-05	cif/ Updating files of 1557999 Original log message: Adding full bibliography for 1557999.cif.	1557999.cif
251514	2020-05-05	cif/ Adding structures of 1557999 via cif-deposit CGI script.	1557999.cif