Crystallography Open Database

Information card for entry 7133163

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Coordinates	7133163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 N2 O4
Calculated formula	C18 H22 N2 O4
Title of publication	Dearomative pyrrole (3+2) reaction with geminal bromonitroalkane: synthesis of 2,3-dihydropyrroles.
Authors of publication	Shi, Lin; Liu, Lidong; Lei, Xingyu; Wang, Yihan; Fang, Yeguang; Jiao, Peng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	54
Pages of publication	6953 - 6956
a	9.5021 ± 0.0008 Å
b	9.6751 ± 0.0005 Å
c	10.0293 ± 0.0009 Å
α	77.914 ± 0.006°
β	71.586 ± 0.008°
γ	89.936 ± 0.006°
Cell volume	853.33 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0581
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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