Crystallography Open Database

Information card for entry 4031615

Preview

Coordinates	4031615.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H0 N O S
Calculated formula	C23 N O S
SMILES	S1c2c(n3c4c1cc(cc4cc3c1ccc(OC)cc1)C)cc(cc2)C
Title of publication	One-Pot Synthesis of Pyrrolo[3,2,1-kl]phenothiazines through Copper-Catalyzed Tandem Coupling/Double Cyclization Reaction.
Authors of publication	Tang, Jiaming; Xu, Bingqing; Mao, Xi; Yang, Hongyan; Wang, Xiaoxia; Lv, Xin
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	21
Pages of publication	11108 - 11114
a	11.7583 ± 0.0008 Å
b	12.9661 ± 0.0008 Å
c	13.8658 ± 0.0009 Å
α	101.971 ± 0.003°
β	93.135 ± 0.004°
γ	116.661 ± 0.003°
Cell volume	1821.5 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2071
Residual factor for significantly intense reflections	0.172
Weighted residual factors for significantly intense reflections	0.3781
Weighted residual factors for all reflections included in the refinement	0.3915
Goodness-of-fit parameter for all reflections included in the refinement	1.267
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
170816 (current)	2015-12-06	cif/ Updating files of 4031615 Original log message: Adding full bibliography for 4031615.cif.	4031615.cif
164030	2015-10-10	cif/ Adding structures of 4031615 via cif-deposit CGI script.	4031615.cif