Crystallography Open Database

Information card for entry 7121191

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Structure parameters

Formula	C21 H15 Br O5
Calculated formula	C21 H15 Br O5
SMILES	Brc1cc2[C@@]3(OC)C(=O)O[C@H]4c5c(C(=Cc2cc1)[C@@]34C(=O)OC)cccc5.Brc1cc2[C@]3(OC)C(=O)O[C@@H]4c5c(C(=Cc2cc1)[C@]34C(=O)OC)cccc5
Title of publication	Selectivity-switchable construction of benzo-fused polycyclic compounds through a gold-catalyzed reaction of enyne-lactone.
Authors of publication	Luo, Kui; Zhang, Ling; Jiang, Huanfeng; Chen, Lianfen; Zhu, Shifa
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	15
Pages of publication	1893 - 1896
a	8.0941 ± 0.0002 Å
b	9.6765 ± 0.0002 Å
c	11.9451 ± 0.0003 Å
α	70.653 ± 0.002°
β	81.146 ± 0.002°
γ	88.316 ± 0.002°
Cell volume	871.99 ± 0.04 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0331
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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