Crystallography Open Database

Information card for entry 7159770

Preview

Coordinates	7159770.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 Br O4
Calculated formula	C15 H15 Br O4
SMILES	Brc1ccc2O[C@H]([C@H](c2c1)CC(=O)C)/C=C/C(=O)OC.Brc1ccc2O[C@@H]([C@@H](c2c1)CC(=O)C)/C=C/C(=O)OC
Title of publication	Non-covalent interactions in the diastereoselective synthesis of cis-2,3-dihydrobenzofurans: experimental and computational studies
Authors of publication	Jamis-Oliva, Omar; López, Roger; Galdámez, Antonio; Gallardo-Fuentes, Sebastián; Vilches-Herrera, Marcelo
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2024
Journal volume	22
Journal issue	7
Pages of publication	1441 - 1446
a	5.7333 ± 0.0003 Å
b	15.4063 ± 0.0008 Å
c	16.4742 ± 0.0009 Å
α	90°
β	93.99 ± 0.002°
γ	90°
Cell volume	1451.62 ± 0.13 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2107
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1577
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
290271 (current)	2024-03-04	cif/ Updating files of 7159770 Original log message: Adding full bibliography for 7159770.cif.	7159770.cif
289111	2024-01-17	cif/ Adding structures of 7159770 via cif-deposit CGI script.	7159770.cif