Crystallography Open Database

Information card for entry 4037881

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Structure parameters

Formula	C28 H27 Cl N2 O4 S2
Calculated formula	C28 H27 Cl N2 O4 S2
SMILES	S(=O)(=O)(Nc1c(CN(S(=O)(=O)c2ccc(cc2)C)c2c(CCl)cccc2)cccc1)c1ccc(cc1)C
Title of publication	Synthesis of Furo[3,2-b]quinolines and Furo[2,3-b:4,5-b']diquinolines through [4+2] Cycloaddition of Aza-o-Quinone Methides and Furans.
Authors of publication	Lei, Lu; Yao, Yi-Yun; Jiang, Li-Juan; Lu, Xiuqiang; Liang, Cui; Mo, Dong-Liang
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	8.35 ± 0.004 Å
b	11.844 ± 0.005 Å
c	27.87 ± 0.013 Å
α	90°
β	92.594 ± 0.007°
γ	90°
Cell volume	2753 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
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	0.0828
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1944
Weighted residual factors for all reflections included in the refinement	0.2095
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037881.cif
247859	2020-02-05	cif/ Adding structures of 4037881 via cif-deposit CGI script.	4037881.cif