Crystallography Open Database

Information card for entry 7112935

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Structure parameters

Formula	C18 H18 N2 O4
Calculated formula	C18 H18 N2 O4
SMILES	O=C1N2CC(c3n(c4c(c3C1)cccc4)C(=O)OCC)C(=O)CC2
Title of publication	Total synthesis and absolute configuration determination of (+)-subincanadine F.
Authors of publication	Chen, Pinhong; Cao, Lidong; Tian, Wenhai; Wang, Xinfeng; Li, Chaozhong
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	44
Pages of publication	8436 - 8438
a	9.479 ± 0.0016 Å
b	10.0749 ± 0.0017 Å
c	18.579 ± 0.003 Å
α	95.772 ± 0.003°
β	97.284 ± 0.004°
γ	114.575 ± 0.003°
Cell volume	1577.3 ± 0.5 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	0.0998
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1522
Goodness-of-fit parameter for all reflections included in the refinement	0.884
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.	7112935.cif
180243	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 7/11/29.	7112935.cif
112170	2014-04-30	cif/ Adding structures of 7112935, 7112936, 7112937 via cif-deposit CGI script.	7112935.cif