Crystallography Open Database

Information card for entry 1547672

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Structure parameters

Formula	C17 H13 Br O3
Calculated formula	C17 H13 Br O3
SMILES	Brc1ccc([C@]2(O)C(=O)C[C@H]3c4c(O[C@@H]23)cccc4)cc1
Title of publication	Enantioselective synthesis of cyclopenta[b]benzofurans via an organocatalytic intramolecular double cyclization
Authors of publication	Paz, Bruno Matos; Li, Yang; Thøgersen, Mathias Kirk; Jørgensen, Karl Anker
Journal of publication	Chem. Sci.
Year of publication	2017
a	10.4889 ± 0.0017 Å
b	15.637 ± 0.002 Å
c	17.361 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2847.5 ± 0.8 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
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	0.0221
Residual factor for significantly intense reflections	0.0209
Weighted residual factors for significantly intense reflections	0.0524
Weighted residual factors for all reflections included in the refinement	0.0528
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.56086 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547672.cif
278046	2022-09-21	cod/ Updated space group information using the 'cif_filter' program.	1547672.cif
201961	2017-10-13	cif/ Adding structures of 1547672 via cif-deposit CGI script.	1547672.cif