Crystallography Open Database

Information card for entry 1555169

Preview

Coordinates	1555169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 N2 O6 Si
Calculated formula	C25 H22 N2 O6 Si
SMILES	[Si]1(C(=C([C@H](OC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)C1)c1ccccc1)c1ccccc1)(C)C
Title of publication	Synthesis of silacyclopent-2-en-4-ols via intramolecular [2 + 2] photocycloaddition of benzoyl(allyl)silanes
Authors of publication	Vale, João R.; Valkonen, Arto; Afonso, Carlos A. M.; Candeias, Nuno R.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	22
Pages of publication	3793
a	5.9864 ± 0.0001 Å
b	18.2027 ± 0.0004 Å
c	21.5323 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2346.35 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0875
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
238364 (current)	2019-11-24	cif/ Adding structures of 1555168, 1555169 via cif-deposit CGI script.	1555169.cif