Crystallography Open Database

Information card for entry 1553034

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Structure parameters

Formula	C21 H17 Br2 N O3 S
Calculated formula	C21 H17 Br2 N O3 S
SMILES	Brc1ccc(C/C=C/2c3c(CN(C2)S(=O)(=O)c2ccc(Br)cc2)cco3)cc1
Title of publication	Gold(i)- and platinum(iv)-catalyzed intramolecular annulations of allenes towards furans
Authors of publication	Liu, Cheng-Hang; Yu, Zhi-Xiang
Journal of publication	Org. Chem. Front.
Year of publication	2014
Journal volume	1
Journal issue	10
Pages of publication	1205
a	9.4812 ± 0.0007 Å
b	8.1107 ± 0.0006 Å
c	13.3671 ± 0.0009 Å
α	90°
β	106.9 ± 0.007°
γ	90°
Cell volume	983.53 ± 0.13 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0816
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1638
Weighted residual factors for all reflections included in the refinement	0.1843
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1553034.cif
232984	2019-11-23	cif/ Adding structures of 1553034 via cif-deposit CGI script.	1553034.cif