Crystallography Open Database

Information card for entry 7128477

Preview

Coordinates	7128477.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N5 O4
Calculated formula	C20 H21 N5 O4
SMILES	O(C)c1c(OC)c(c2[nH]c(c3n(Cc4ccccc4)nnn3)cc2c1OC)C=O
Title of publication	A multicomponent tetrazolo indole synthesis.
Authors of publication	Lei, Xiaofang; Lampiri, Panagiota; Patil, Pravin; Angeli, Giasemi; Neochoritis, Constantinos G.; Dömling, Alexander
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	54
Pages of publication	6652 - 6655
a	9.5268 ± 0.0003 Å
b	25.088 ± 0.0008 Å
c	8.4177 ± 0.0003 Å
α	90°
β	111.28 ± 0.002°
γ	90°
Cell volume	1874.73 ± 0.11 Å³
Cell temperature	215 ± 2 K
Ambient diffraction temperature	215 ± 2 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	0.0822
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1793
Weighted residual factors for all reflections included in the refinement	0.1934
Goodness-of-fit parameter for all reflections included in the refinement	1.435
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
268591 (current)	2021-09-06	cif/ Updating files of 7128477 Original log message: Adding full bibliography for 7128477.cif.	7128477.cif
266332	2021-06-10	cif/ Adding structures of 7128477 via cif-deposit CGI script.	7128477.cif