Crystallography Open Database

Information card for entry 7129105

Preview

Coordinates	7129105.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	RR-626-F1_200K
Formula	C12 H13 Br O3
Calculated formula	C12 H13 Br O3
Title of publication	Enantioselective vinylogous Mukaiyama aldol reaction of α-ketoesters under bifunctional organocatalysis.
Authors of publication	Del Río-Rodríguez, Roberto; Laina-Martín, Víctor; Fernández-Salas, Jose A; Alemán, José
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	88
Pages of publication	11665 - 11668
a	8.3815 ± 0.0002 Å
b	7.1324 ± 0.0001 Å
c	10.0251 ± 0.0002 Å
α	90°
β	103.832 ± 0.001°
γ	90°
Cell volume	581.92 ± 0.02 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0195
Residual factor for significantly intense reflections	0.0183
Weighted residual factors for significantly intense reflections	0.0462
Weighted residual factors for all reflections included in the refinement	0.0547
Goodness-of-fit parameter for all reflections included in the refinement	1.183
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
270346 (current)	2021-11-06	cif/ Updating files of 7129105 Original log message: Adding full bibliography for 7129105.cif.	7129105.cif
269922	2021-10-14	cif/ Adding structures of 7129105 via cif-deposit CGI script.	7129105.cif