Crystallography Open Database

Information card for entry 1508332

Preview

Structure parameters

Formula	C22 H19 N O
Calculated formula	C22 H19 N O
SMILES	O=C([C@H]1c2c(N([C@@H]1c1ccccc1)C)cccc2)c1ccccc1.O=C([C@@H]1c2c(N([C@H]1c1ccccc1)C)cccc2)c1ccccc1
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	9.0768 ± 0.0004 Å
b	25.8843 ± 0.0013 Å
c	14.4348 ± 0.0007 Å
α	90°
β	95.905 ± 0.001°
γ	90°
Cell volume	3373.4 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0718
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1158
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1508332.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.	1508332.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508332.cif
66313	2012-09-09	cif/ Adding structures of 1508332 via cif-deposit CGI script.	1508332.cif