Crystallography Open Database

Information card for entry 4038181

Preview

Coordinates	4038181.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H13 N O2
Calculated formula	C22 H13 N O2
Title of publication	Synthesis of Dibenzosuberones Bearing an Isoxazole Group via Palladium-Catalyzed Intramolecular C-H/C-Br Bond Cross-Coupling of Ortho-Aroylated 3,5-Diarylisoxazoles.
Authors of publication	Chao, Tung; Su, Zhe-Hong; Yen, Ko-Wang; Wu, Ming-Jung; Chu, Jean-Ho
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	15.586 ± 0.0004 Å
b	12.4441 ± 0.0003 Å
c	17.1047 ± 0.0004 Å
α	90°
β	104.516 ± 0.001°
γ	90°
Cell volume	3211.62 ± 0.14 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0455
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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