Crystallography Open Database

Information card for entry 7112035

7112034 << 7112035 >> 7112036

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Coordinates	7112035.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H30 N2 O3 Si
Calculated formula	C17 H30 N2 O3 Si
SMILES	C1(=C\[Si](C)(C)C)/[C@]2([C@](C(=O)N(C(=O)N2C)C)(CC1)CC(C)C)O.C1(=C\[Si](C)(C)C)/[C@@]2([C@@](C(=O)N(C(=O)N2C)C)(CC1)CC(C)C)O
Title of publication	Structural analysis and reactivity of unusual tetrahedral intermediates enabled by SmI2-mediated reduction of barbituric acids: vinylogous N-acyliminium additions to alpha-hydroxy-N-acyl-carbamides
Authors of publication	Michal Szostak; Brice Sautier; David J. Procter
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	2518
a	24.0386 ± 0.0014 Å
b	17.4493 ± 0.0011 Å
c	18.3975 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	7717 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.1642
Residual factor for significantly intense reflections	0.0912
Weighted residual factors for significantly intense reflections	0.2155
Weighted residual factors for all reflections included in the refinement	0.2779
Goodness-of-fit parameter for all reflections included in the refinement	0.977
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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