Crystallography Open Database

Information card for entry 7108808

Preview

Coordinates	7108808.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 N O8
Calculated formula	C21 H23 N O8
SMILES	O=C1CCC[C@@]21[C@](O)(C[C@H](C(=C2)C(=O)OC)c1cccc(N(=O)=O)c1)C(=O)OCC.O=C1CCC[C@]21[C@@](O)(C[C@@H](C(=C2)C(=O)OC)c1cccc(N(=O)=O)c1)C(=O)OCC
Title of publication	A tertiary amine catalyzed carbocyclization sequence to furnish spirocyclo hexene systems having vicinal quaternary stereocenters
Authors of publication	Jindian Duan; Fangyi Cao; Xiaoqin Wang; Cheng Ma
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2013
Journal volume	49
Journal issue	11
Pages of publication	1124 - 1126
a	6.27 ± 0.0007 Å
b	13.0333 ± 0.0007 Å
c	13.3502 ± 0.0008 Å
α	104.013 ± 0.005°
β	97.803 ± 0.007°
γ	103.712 ± 0.007°
Cell volume	1006.5 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0653
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.118
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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