Crystallography Open Database

Information card for entry 4025542

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Structure parameters

Formula	C21 H20 O2
Calculated formula	C21 H20 O2
SMILES	O=C(C(C1CCCC=C1)C(=O)c1ccccc1)c1ccccc1
Title of publication	Perchloric Acid Catalyzed Homogeneous and Heterogeneous Addition of β-Dicarbonyl Compounds to Alcohols and Alkenes and Investigation of the Mechanism
Authors of publication	Pei Nian Liu; Li Dang; Qing Wei Wang; Shu Lei Zhao; Fei Xia; Yu Jie Ren; Xue Qing Gong; Jun Qin Chen
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	5017 - 5030
a	9.2978 ± 0.0018 Å
b	19.381 ± 0.004 Å
c	10.0507 ± 0.0019 Å
α	90°
β	110.099 ± 0.004°
γ	90°
Cell volume	1700.8 ± 0.6 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	3
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	0.2296
Residual factor for significantly intense reflections	0.0869
Weighted residual factors for significantly intense reflections	0.2161
Weighted residual factors for all reflections included in the refinement	0.2763
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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