Crystallography Open Database

Information card for entry 7120736

7120735 << 7120736 >> 7120737

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Structure parameters

Formula	C14 H13 F N2 O
Calculated formula	C14 H13 F N2 O
SMILES	Fc1cc2n3c(c(nc2cc1)CCCO)ccc3
Title of publication	FeCl3-Catalyzed Synthesis of Pyrrolo[1,2-a]quinoxaline Derivatives from 1-(2-Aminophenyl)pyrroles through Annulation and Cleavage of Cyclic Ethers
Authors of publication	an, zhenyu; Zhao, Lian-Biao; Wu, Mingzhong; ni, jixiang; Qi, Zhenjie; Yu, Guiqin; Yan, Rulong
Journal of publication	Chem. Commun.
Year of publication	2017
a	4.4593 ± 0.0005 Å
b	15.903 ± 0.0018 Å
c	16.534 ± 0.002 Å
α	90°
β	91.298 ± 0.002°
γ	90°
Cell volume	1172.2 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0519
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.1348
Weighted residual factors for all reflections included in the refinement	0.1494
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
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.	7120736.cif
205752	2018-01-26	cif/7 Fixing some Z values and formulae	7120736.cif
201666	2017-10-04	cif/ Adding structures of 7120736 via cif-deposit CGI script.	7120736.cif