Crystallography Open Database

Information card for entry 1542622

Preview

Coordinates	1542622.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H9 Cl N4 O7
Calculated formula	C14 H9 Cl N4 O7
SMILES	Clc1c(N(=O)=O)c2nc(cc3C(=O)N(C)c(c1N(=O)=O)c23)C(=O)OCC
Title of publication	Annulation Reaction of 3-Acylmethylidene Oxindoles with Huisgen Zwitterions and Its Applications in the Syntheses of Pyrrolo[4,3,2-de]quinolinones and Marine Alkaloids Ammosamides.
Authors of publication	Yang, Changjiang; Chen, Xiangyu; Tang, Tong; He, Zhengjie
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	6
Pages of publication	1486 - 1489
a	8.8587 ± 0.0018 Å
b	18.447 ± 0.004 Å
c	9.759 ± 0.002 Å
α	90°
β	110.87 ± 0.03°
γ	90°
Cell volume	1490.1 ± 0.6 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0433
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
181452 (current)	2016-04-04	cif/ Updating files of 1542621, 1542622, 1542623, 1542624, 1542625, 1542626 Original log message: Adding full bibliography for 1542621--1542626.cif.	1542622.cif
177207	2016-03-04	cif/ Adding structures of 1542622 via cif-deposit CGI script.	1542622.cif