Crystallography Open Database

Information card for entry 7160147

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Coordinates	7160147.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	KVL-112
Formula	C20 H30
Calculated formula	C20 H30
Title of publication	Transition metal-free iterative two-fold reductive coupling and 1,3 borotropic shift to form 1,4-skipped dienes
Authors of publication	Varalaxmi, Kasarla; Pradhan, Kangkan; Begam, Hasina Mamataj; Polley, Arghya; Kumar, Deepak; Jana, Ranjan
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2024
a	6.2632 ± 0.0006 Å
b	24.832 ± 0.003 Å
c	11.5592 ± 0.0012 Å
α	90°
β	97.293 ± 0.004°
γ	90°
Cell volume	1783.2 ± 0.3 Å³
Cell temperature	115 K
Ambient diffraction temperature	115 K
Number of distinct elements	2
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	0.0819
Residual factor for significantly intense reflections	0.0757
Weighted residual factors for significantly intense reflections	0.2079
Weighted residual factors for all reflections included in the refinement	0.2146
Goodness-of-fit parameter for all reflections included in the refinement	1.0375
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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