Crystallography Open Database

Information card for entry 4519070

4519069 << 4519070 >> 4519071

Preview

Coordinates	4519070.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	VL_909_aftercol_250K
Formula	C31 H31 N O6.5 S
Calculated formula	C31 H31 N O6.5 S
Title of publication	Enantioselective Inverse-Electron Demand Aza-Diels–Alder Reaction: ipso,α-Selectivity of Silyl Dienol Ethers
Authors of publication	Laina-Martín, Víctor; Humbrías-Martín, Jorge; Mas-Ballesté, Rubén; Fernández-Salas, Jose A.; Alemán, José
Journal of publication	ACS Catalysis
Year of publication	2021
Journal volume	11
Journal issue	19
Pages of publication	12133 - 12145
a	10.5571 ± 0.0002 Å
b	12.9667 ± 0.0004 Å
c	21.3679 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2925.07 ± 0.13 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 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	0.0567
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.1444
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4519070.html