Crystallography Open Database

Information card for entry 4104117

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Structure parameters

Formula	C23 H22 N2 O3
Calculated formula	C23 H22 N2 O3
SMILES	O=C1C(Nc2c(cccc12)C#Cc1ccc(OC)c2NC(C(=O)c12)(C)C)(C)C
Title of publication	Alkyne-Linked 2,2-Disubstituted-indolin-3-one Oligomers as Extended β-Strand Mimetics
Authors of publication	Pauline N. Wyrembak; Andrew D. Hamilton
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	4566 - 4567
a	11.677 ± 0.002 Å
b	16.749 ± 0.003 Å
c	20.009 ± 0.004 Å
α	90°
β	94.81 ± 0.03°
γ	90°
Cell volume	3899.5 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1773
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4104117.cif
178787	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/41.	4104117.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104117.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104117.cif
28626	2011-10-31	../uploads/cif-deposit/cod/cif Adding structures of 4104117 via cif-deposit CGI script.	4104117.cif