Crystallography Open Database

Information card for entry 1554706

Preview

Coordinates	1554706.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 Cl N5 O8
Calculated formula	C21 H22 Cl N5 O8
Title of publication	Chemoselective asymmetric dearomative [3 + 2] cycloaddition reactions of purines with aminocyclopropanes
Authors of publication	Hao, Er-Jun; Fu, Dan-Dan; Wang, Dong-Chao; Zhang, Tao; Qu, Gui-Rong; Li, Gong-Xin; Lan, Yu; Guo, Hai-Ming
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	6
Pages of publication	863
a	25.9456 ± 0.0005 Å
b	8.8451 ± 0.0003 Å
c	23.3704 ± 0.0007 Å
α	90°
β	101.146 ± 0.003°
γ	90°
Cell volume	5262.1 ± 0.3 Å³
Cell temperature	293 ± 1 K
Ambient diffraction temperature	293 ± 1 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0667
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1749
Weighted residual factors for all reflections included in the refinement	0.1781
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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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