Crystallography Open Database

Information card for entry 4518896

Preview

Coordinates	4518896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H28 O6
Calculated formula	C19 H28 O6
Title of publication	Stereoselective Synthesis of trans-Decalin-Based Spirocarbocycles via Photocyclization of 1,2-Diketones
Authors of publication	Chen, Sijia; Zhang, Zhongchao; Jiang, Chongguo; Zhao, Chunbo; Luo, Haojie; Huang, Jun; Yang, Zhen
Journal of publication	ACS Omega
Year of publication	2021
a	8.17106 ± 0.00013 Å
b	34.8703 ± 0.0006 Å
c	9.23924 ± 0.00015 Å
α	90°
β	91.1734 ± 0.0015°
γ	90°
Cell volume	2631.96 ± 0.08 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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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