Crystallography Open Database

Information card for entry 7126951

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Structure parameters

Formula	C25 H25 N O8
Calculated formula	C25 H25 N O8
SMILES	c1(c(c2c(c(c(c(c2CC)C(=O)OC)C(=O)OC)C)n1c1ccccc1)C(=O)OC)C(=O)OC
Title of publication	Copper-catalyzed cascade cyclization reaction of 3-aminocyclobutenones with electron-deficient internal alkynes: synthesis of fully substituted indoles.
Authors of publication	Yu, Yang; Wang, Xin-Yu; Peng, Ju-Yin; Liu, Tao; Zhao, Yu-Long
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	68
Pages of publication	9815 - 9818
a	11.712 ± 0.002 Å
b	11.717 ± 0.002 Å
c	17.423 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2390.9 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0399
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7126951.cif
256012	2020-09-06	cif/ Updating files of 7126951 Original log message: Adding full bibliography for 7126951.cif.	7126951.cif
254486	2020-07-23	cif/ Adding structures of 7126951 via cif-deposit CGI script.	7126951.cif