Crystallography Open Database

Information card for entry 7224097

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Structure parameters

Formula	C19 H23 N3 O6
Calculated formula	C19 H23 N3 O6
SMILES	N(=O)(=O)C1=C2N[C@@H](CN2[C@@]2(O)[C@]3([C@H](O)c4c(cccc4)[C@@H]13)C(=O)CCC2)C.O.N(=O)(=O)C1=C2N[C@H](CN2[C@]2(O)[C@@]3([C@@H](O)c4c(cccc4)[C@H]13)C(=O)CCC2)C.O
Title of publication	Access of Indenofurans and Indenopyridines via Annulation of Heterocyclic Ketene Aminals, o-Phthalaldehyde and cyclic 1.3-diketones
Authors of publication	Shao, Xusheng; Sun, Feilong; Li, Z.
Journal of publication	RSC Adv.
Year of publication	2016
a	9.2714 ± 0.0009 Å
b	20.4113 ± 0.0019 Å
c	9.4269 ± 0.0009 Å
α	90°
β	102.529 ± 0.002°
γ	90°
Cell volume	1741.5 ± 0.3 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.118
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224097.cif
175410	2016-02-02	cif/ Adding structures of 7224096, 7224097 via cif-deposit CGI script.	7224097.cif