Crystallography Open Database

Information card for entry 1508333

Preview

Coordinates	1508333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H19 N O2
Calculated formula	C23 H19 N O2
SMILES	N1([C@@H]([C@H](c2c1cccc2)C(=O)c1ccccc1)c1ccccc1)C(=O)C.N1([C@H]([C@@H](c2c1cccc2)C(=O)c1ccccc1)c1ccccc1)C(=O)C
Title of publication	Nucleophilic addition of grignard reagents to 3-acylindoles: stereoselective synthesis of highly substituted indoline scaffolds.
Authors of publication	Wang, Lu; Shao, Yushang; Liu, Yuanhong
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	15
Pages of publication	3978 - 3981
a	8.0652 ± 0.0008 Å
b	10.5023 ± 0.001 Å
c	20.722 ± 0.002 Å
α	90°
β	93.013 ± 0.002°
γ	90°
Cell volume	1752.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0652
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508333.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508333.cif
66314	2012-09-09	cif/ Adding structures of 1508333 via cif-deposit CGI script.	1508333.cif