Crystallography Open Database

Information card for entry 1570770

Preview

Coordinates	1570770.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H26 N2 O4 Si
Calculated formula	C21 H26 N2 O4 Si
SMILES	O(N([C@H]([C@H](N(=O)=O)CC)c1ccc2occc2c1)c1ccccc1)[Si](C)(C)C
Title of publication	An un-forgotten classic: the nitro-Mannich reaction between nitrones and silyl nitronates catalysed by B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub>.
Authors of publication	Guerzoni, Michael G.; van Ingen, Yara; Babaahmadi, Rasool; Wirth, Thomas; Richards, Emma; Melen, Rebecca L.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	7
Pages of publication	2648 - 2654
a	9.9467 ± 0.0004 Å
b	10.7574 ± 0.0006 Å
c	19.8365 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2122.52 ± 0.17 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0418
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0858
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
290129 (current)	2024-03-04	cif/ Updating files of 1570770, 1570771, 1570772, 1570773, 1570774 Original log message: Adding full bibliography for 1570770--1570774.cif.	1570770.cif
289060	2024-01-13	cif/ Adding structures of 1570770, 1570771, 1570772, 1570773, 1570774 via cif-deposit CGI script.	1570770.cif