Crystallography Open Database

Information card for entry 1530388

Preview

Coordinates	1530388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 N2 O3 S
Calculated formula	C22 H22 N2 O3 S
SMILES	S(=O)(=O)(N1c2n(c3ccccc3c2[C@H]2[C@@H]1OCC2)CC=C)c1ccc(cc1)C.S(=O)(=O)(N1c2n(c3ccccc3c2[C@@H]2[C@H]1OCC2)CC=C)c1ccc(cc1)C
Title of publication	Rh-Catalyzed Reactions of 3-Diazoindolin-2-imines: Synthesis of Pyridoindoles and Tetrahydrofuropyrroloindoles.
Authors of publication	Wang, Chen; Zhang, Haojie; Lang, Bo; Ren, Anni; Lu, Ping; Wang, Yanguang
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	18
Pages of publication	4412 - 4415
a	13.4257 ± 0.0011 Å
b	10.9838 ± 0.0007 Å
c	14.5635 ± 0.0011 Å
α	90°
β	109.954 ± 0.009°
γ	90°
Cell volume	2018.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.0772
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1324
Weighted residual factors for all reflections included in the refinement	0.1543
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
160561 (current)	2015-10-06	cif/ Updating files of 1530388, 1530389 Original log message: Adding full bibliography for 1530388--1530389.cif.	1530388.cif
155475	2015-09-09	cif/ Adding structures of 1530388 via cif-deposit CGI script.	1530388.cif