Crystallography Open Database

Information card for entry 7126784

Preview

Coordinates	7126784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 N O6
Calculated formula	C22 H25 N O6
SMILES	O(C(=O)c1cc(cc(c1Nc1ccc(cc1)C)C(=O)OCC)C(=O)OCC)CC
Title of publication	Multicomponent benzannulation of allylic P-ylides with isocyanates or aldehydes for construction of anilines and biaryls.
Authors of publication	Babu, Kaki Raveendra; Li, Yang; Xu, Wenbo; Tang, Yuhai; Zhang, Wenquan; Xu, Silong
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	62
Pages of publication	8865 - 8868
a	11.0462 ± 0.0017 Å
b	14.645 ± 0.002 Å
c	13.553 ± 0.002 Å
α	90°
β	107.712 ± 0.002°
γ	90°
Cell volume	2088.6 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0547
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
256002 (current)	2020-09-06	cif/ Updating files of 7126784 Original log message: Adding full bibliography for 7126784.cif.	7126784.cif
253540	2020-06-30	cif/ Adding structures of 7126784 via cif-deposit CGI script.	7126784.cif