Crystallography Open Database

Information card for entry 7116341

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Structure parameters

Formula	C20 H23 N O6
Calculated formula	C20 H23 N O6
SMILES	O=C(OC)C1(N2CCc3ccccc3C2C=C1CC(=O)OCC)C(=O)OC
Title of publication	Phosphine-catalyzed dearomatizing [3+2] annulations of isoquinolinium methylides with allenes
Authors of publication	Zhi-Jun Jia; Constantin Gabriel Daniliuc; Andrey P. Antonchick; Herbert Waldmann
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	1054
a	8.7052 ± 0.0002 Å
b	7.879 ± 0.0002 Å
c	27.3581 ± 0.0009 Å
α	90°
β	93.841 ± 0.001°
γ	90°
Cell volume	1872.23 ± 0.09 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1122
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1242
Weighted residual factors for all reflections included in the refinement	0.1476
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116341.cif
180277	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/63.	7116341.cif
129561	2015-01-12	cif/ Adding structures of 7116341 via cif-deposit CGI script.	7116341.cif