Crystallography Open Database

Information card for entry 7247336

Preview

Coordinates	7247336.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 N2 O4
Calculated formula	C19 H18 N2 O4
SMILES	O=N(=O)c1c2c(n(c1c1ccccc1)C(=O)OC(C)(C)C)cccc2
Title of publication	Regioselective synthesis of 3-nitroindoles under non-acidic and non-metallic conditions
Authors of publication	Zhang, Hua; Su, Rong-Chuan; Qin, Yu-Li; Wang, Xiao-Juan; Chen, Dan; Liu, Xiao-Rong; Jiang, Yu-Xin; Zhao, Peng
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	38
Pages of publication	26581 - 26586
a	10.0316 ± 0.0009 Å
b	11.9364 ± 0.0011 Å
c	13.969 ± 0.0014 Å
α	90°
β	101.674 ± 0.009°
γ	90°
Cell volume	1638.1 ± 0.3 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0554
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
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
286219 (current)	2023-09-06	cif/ Adding structures of 7247336 via cif-deposit CGI script.	7247336.cif