Crystallography Open Database

Information card for entry 1508334

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Structure parameters

Formula	C23 H18 N2 O
Calculated formula	C23 H18 N2 O
SMILES	N1([C@@H]([C@@H](c2c1ccc(c2)C#N)C(=O)c1ccccc1)c1ccccc1)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	11.435 ± 0.006 Å
b	6.33 ± 0.004 Å
c	12.887 ± 0.007 Å
α	90°
β	105.373 ± 0.011°
γ	90°
Cell volume	899.4 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0791
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1511
Weighted residual factors for all reflections included in the refinement	0.1614
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1508334.cif
176729	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.	1508334.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508334.cif
66315	2012-09-09	cif/ Adding structures of 1508334 via cif-deposit CGI script.	1508334.cif