Crystallography Open Database

Information card for entry 7112618

Preview

Coordinates	7112618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H13 Br O2
Calculated formula	C18 H13 Br O2
SMILES	Brc1ccc2O[C@]3(C(=O)C(=Cc4ccccc34)C)Cc2c1
Title of publication	Iron-catalysed asymmetric tandem spiro-cyclization using dioxygen in air as the hydrogen acceptor
Authors of publication	Takuya Oguma; Tsutomu Katsuki
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5053
a	5.42559 ± 0.00013 Å
b	12.7257 ± 0.0003 Å
c	21.3576 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1474.62 ± 0.06 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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 significantly intense reflections	0.0654
Weighted residual factors for all reflections included in the refinement	0.2344
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112618.cif
180240	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/26.	7112618.cif
111491	2014-04-23	cif/ Adding structures of 7112618 via cif-deposit CGI script.	7112618.cif