Crystallography Open Database

Information card for entry 7132976

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Coordinates	7132976.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H18 N2 O4
Calculated formula	C28 H18 N2 O4
Title of publication	Metal- and solvent-free domino reaction of 2-isocyanophenol esters to benzoxazines: long-range 1,5-acyl migration on 1,4-diazabutatriene
Authors of publication	Akbari, Alireza; Khosravi, Hormoz; Bauer, Felix; Rominger, Frank -; Breit, Bernhard; Balalaie, Saeed
Journal of publication	Chemical Communications
Year of publication	2024
a	10.0719 ± 0.0006 Å
b	10.5354 ± 0.0007 Å
c	10.8948 ± 0.0007 Å
α	92.2576 ± 0.0015°
β	111.172 ± 0.0014°
γ	93.0417 ± 0.0015°
Cell volume	1074.38 ± 0.12 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0888
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1174
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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