Crystallography Open Database

Information card for entry 1545780

Preview

Coordinates	1545780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H21 Br N2 O3 S
Calculated formula	C25 H21 Br N2 O3 S
SMILES	Brc1cc2c(n(C)c3N(S(=O)(=O)c4ccc(cc4)C)C(=O)CC(c23)c2ccccc2)cc1
Title of publication	Synthesis of Dihydropyridinone-Fused Indoles and α-Carbolines via N-Heterocyclic Carbene-Catalyzed [3 + 3] Annulation of Indolin-2-imines and Bromoenals.
Authors of publication	Yi, Liang; Zhang, Yuyang; Zhang, Zhao-Fei; Sun, Dequn; Ye, Song
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	9
Pages of publication	2286 - 2289
a	8.729 ± 0.004 Å
b	9.996 ± 0.004 Å
c	25.71 ± 0.011 Å
α	90°
β	98.72 ± 0.007°
γ	90°
Cell volume	2217.4 ± 1.6 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.1414
Residual factor for significantly intense reflections	0.128
Weighted residual factors for significantly intense reflections	0.192
Weighted residual factors for all reflections included in the refinement	0.1975
Goodness-of-fit parameter for all reflections included in the refinement	1.327
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
197490 (current)	2017-06-05	cif/ Updating files of 1545780 Original log message: Adding full bibliography for 1545780.cif.	1545780.cif
195673	2017-04-22	cif/ Adding structures of 1545780 via cif-deposit CGI script.	1545780.cif