Crystallography Open Database

Information card for entry 7135655

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Coordinates	7135655.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 Br Cl O3
Calculated formula	C22 H16 Br Cl O3
Title of publication	Concise synthesis of triasteranones from barbaralones.
Authors of publication	Yeung, Serena; Allen, Emily G.; Jones, Kieran D.; Argent, Stephen P.; Lam, Hon Wai
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2026
Journal volume	62
Journal issue	28
Pages of publication	7348 - 7352
a	6.6789 ± 0.0002 Å
b	11.1715 ± 0.0005 Å
c	12.6773 ± 0.0005 Å
α	84.693 ± 0.003°
β	75.054 ± 0.003°
γ	79.844 ± 0.003°
Cell volume	898.48 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0201
Residual factor for significantly intense reflections	0.019
Weighted residual factors for significantly intense reflections	0.0454
Weighted residual factors for all reflections included in the refinement	0.0461
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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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