Crystallography Open Database

Information card for entry 1553611

Preview

Coordinates	1553611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H23 Cl0 N O4
Calculated formula	C31 H23 N O4
SMILES	O1[C@]2(c3c(N(Cc4ccccc4)C2=O)ccc(c3)OC)C(=O)C(=C1c1ccccc1)c1ccccc1
Title of publication	Organocatalytic C‒C bond activation of cyclopropenones for ring-opening formal [3 + 2] cycloaddition with isatins
Authors of publication	Xu, Junyu; Cao, Jing; Fang, Chao; Lu, Tao; Du, Ding
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	4
Pages of publication	560
a	9.9046 ± 0.0013 Å
b	10.4946 ± 0.0012 Å
c	23.736 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2467.2 ± 0.5 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1682
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1414
Goodness-of-fit parameter for all reflections included in the refinement	0.943
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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