Crystallography Open Database

Information card for entry 7246200

Preview

Coordinates	7246200.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H11 Br O2
Calculated formula	C8 H11 Br O2
SMILES	Br[C@@H]1[C@@H]2[C@H](CCCC1)C(=O)O2.Br[C@H]1[C@H]2[C@@H](CCCC1)C(=O)O2
Title of publication	Zinc-mediated carboxylations of allylic and propargylic halides in flow: synthesis of β-lactones via subsequent bromolactonization
Authors of publication	Sutter, Patrick J.; Kang, Guowei; Vellalath, Sreekumar; Romo, Daniel
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	6
Pages of publication	3468 - 3473
a	25.9184 ± 0.0007 Å
b	5.4615 ± 0.0002 Å
c	13.2419 ± 0.0004 Å
α	90°
β	113.639 ± 0.001°
γ	90°
Cell volume	1717.15 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0224
Residual factor for significantly intense reflections	0.0217
Weighted residual factors for significantly intense reflections	0.0533
Weighted residual factors for all reflections included in the refinement	0.0537
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
280574 (current)	2023-01-25	cif/ Adding structures of 7246200 via cif-deposit CGI script.	7246200.cif