Crystallography Open Database

Information card for entry 7218374

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Structure parameters

Formula	C20 H21 N O6
Calculated formula	C20 H21 N O6
SMILES	c12ccccc1[C@@H](C(=O)N2)[C@@H]1CC(=C\C(=O)OCC)/O/C1=C/C(=O)OCC.c12ccccc1[C@H](C(=O)N2)[C@H]1CC(=C\C(=O)OCC)/O/C1=C/C(=O)OCC
Title of publication	Convenient Synthesis of Substituted Tetrahydrofuran via Lewis Base Catalyzed [3+2] Domino Reactions
Authors of publication	Meng, Xiangtai; Liu, yufen; Zhang, qi; Du, yanlong; Yu, aimin; Zhang, Kui
Journal of publication	RSC Adv.
Year of publication	2014
a	5.5637 ± 0.0011 Å
b	12.141 ± 0.002 Å
c	13.461 ± 0.003 Å
α	71.91 ± 0.03°
β	87.24 ± 0.03°
γ	82.88 ± 0.03°
Cell volume	857.6 ± 0.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0489
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0958
Weighted residual factors for all reflections included in the refinement	0.1052
Goodness-of-fit parameter for all reflections included in the refinement	0.902
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218374.cif
180514	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/83.	7218374.cif
125065	2014-10-08	cif/ Adding structures of 7218374 via cif-deposit CGI script.	7218374.cif