Crystallography Open Database

Information card for entry 4033590

Preview

Coordinates	4033590.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H25 Cl N2 O6 S
Calculated formula	C28 H25 Cl N2 O6 S
SMILES	Clc1ccc(S(=O)(=O)/N=C2/N(c3ccccc3C2(OOC(C)(C)C)C2C(=O)c3c(OC=2)cccc3)C)cc1
Title of publication	Copper-Carbene-Triggered Electrophilic Cyclization of o-Hydroxyarylenaminones with 3-Diazoindolin-2-imines: Synthesis of 3-Indolyl-4 H-chromen-4-ones and Pyrido[2,3- b:6,5- b']diindoles.
Authors of publication	Qian, Jing; Lin, Zhenwei; Wang, Zaibin; Peng, Zhixing; Wu, Li; Lu, Ping; Wang, Yanguang
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	10
Pages of publication	6395 - 6404
a	11.096 ± 0.003 Å
b	11.577 ± 0.004 Å
c	12.028 ± 0.003 Å
α	62.158 ± 0.01°
β	89.182 ± 0.009°
γ	72.717 ± 0.014°
Cell volume	1290.3 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	295.82 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0746
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1489
Weighted residual factors for all reflections included in the refinement	0.1659
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
223220 (current)	2019-11-04	cif/ Updating files of 4033589, 4033590 Original log message: Adding full bibliography for 4033589--4033590.cif.	4033590.cif
215110	2019-05-13	cif/ Adding structures of 4033590 via cif-deposit CGI script.	4033590.cif