Crystallography Open Database

Information card for entry 7135117

Preview

Coordinates	7135117.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H29 I O3
Calculated formula	C31 H29 I O3
Title of publication	CuH-Catalyzed Stereoselective Desymmetrization of Prochiral Cyclopentane-1,3-diones via Alkoxyallylation
Authors of publication	Maurya, Sundaram; Patil, Vaibhav B.; Raghu Ramudu, G.; Amrutkar, Virendra S.; Mendapara, Yash G.; Nanubolu, Jagadeesh Babu; Chegondi, Rambabu
Journal of publication	Chemical Communications
Year of publication	2025
a	20.985 ± 0.0003 Å
b	10.746 ± 0.0002 Å
c	12.2193 ± 0.0002 Å
α	90°
β	102.749 ± 0.0008°
γ	90°
Cell volume	2687.57 ± 0.08 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0694
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0805
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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