Crystallography Open Database

Information card for entry 7247295

Preview

Coordinates	7247295.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 Br O3
Calculated formula	C11 H13 Br O3
SMILES	Br[C@@]12O[C@@]3([C@H](C1)CO[C@H]3OCC=C)C=C2.Br[C@]12O[C@]3([C@@H](C1)CO[C@@H]3OCC=C)C=C2
Title of publication	Efficient synthesis of fully renewable, furfural-derived building blocks <i>via</i> formal Diels-Alder cycloaddition of atypical addends.
Authors of publication	Cioc, Răzvan C; Harsevoort, Eva; Lutz, Martin; Bruijnincx, Pieter C. A.
Journal of publication	Green chemistry : an international journal and green chemistry resource : GC
Year of publication	2023
Journal volume	25
Journal issue	23
Pages of publication	9689 - 9694
a	5.8474 ± 0.0004 Å
b	9.4994 ± 0.0005 Å
c	11.3086 ± 0.0006 Å
α	107.71 ± 0.004°
β	98.149 ± 0.004°
γ	105.204 ± 0.004°
Cell volume	560.43 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0276
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.061
Weighted residual factors for all reflections included in the refinement	0.0622
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
288824 (current)	2024-01-06	cif/ Updating files of 7247295, 7247296 Original log message: Adding full bibliography for 7247295--7247296.cif.	7247295.cif
285944	2023-09-01	cif/ Adding structures of 7247295, 7247296 via cif-deposit CGI script.	7247295.cif