Crystallography Open Database

Information card for entry 4104118

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Structure parameters

Formula	C35 H31 N3 O4
Calculated formula	C35 H31 N3 O4
SMILES	O=C1c2cccc(c2NC1(C)C)C#Cc1ccc(c2NC(C(=O)c12)(C)C)C#Cc1ccc(OC)c2NC(C(=O)c12)(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	16.3702 ± 0.0003 Å
b	17.3857 ± 0.0003 Å
c	10.7245 ± 0.0002 Å
α	90°
β	106.041 ± 0.001°
γ	90°
Cell volume	2933.43 ± 0.09 Å³
Cell temperature	93.1 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 significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.2779
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71075 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.	4104118.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4104118.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4104118.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104118.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104118.cif
28627	2011-10-31	../uploads/cif-deposit/cod/cif Adding structures of 4104118 via cif-deposit CGI script.	4104118.cif