Crystallography Open Database

Information card for entry 7226010

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Structure parameters

Formula	C15 H18 N4 O6
Calculated formula	C15 H18 N4 O6
SMILES	O1CC[C@H]([C@@H]2[C@H]1OCC(=N\Nc1ccc(N(=O)=O)cc1N(=O)=O)\C2)C.O1CC[C@@H]([C@H]2[C@@H]1OCC(=N\Nc1ccc(N(=O)=O)cc1N(=O)=O)\C2)C
Title of publication	A concise asymmetric total synthesis for structure elucidation of 5,6-secoiridoid from Incarvillea argute
Authors of publication	Zhang, Weidong; Fu, Jianjun; Liu, Zhiqian; Jin, Huizi; Zhang, Shoude; Sun, Qingyan
Journal of publication	RSC Adv.
Year of publication	2016
a	5.7625 ± 0.0001 Å
b	23.3095 ± 0.0005 Å
c	11.9536 ± 0.0002 Å
α	90°
β	103.946 ± 0.001°
γ	90°
Cell volume	1558.29 ± 0.05 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 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	0.0629
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1453
Weighted residual factors for all reflections included in the refinement	0.1594
Goodness-of-fit parameter for all reflections included in the refinement	1.136
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7226010.cif
184612	2016-07-22	cif/ Adding structures of 7226010 via cif-deposit CGI script.	7226010.cif