Crystallography Open Database

Information card for entry 4026718

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Structure parameters

Formula	C74 H60 N2 O7
Calculated formula	C74 H60 N2 O7
SMILES	[nH]1c2C(=Cc3oc(cc3[C@@H](c2c2c1cccc2C(=O)OC)c1ccccc1)c1ccccc1)c1ccccc1.O(CC)CC
Title of publication	One-Pot Synthesis of Indole-Fused Scaffolds via Gold-Catalyzed Tandem Annulation Reactions of 1,2-Bis(alkynyl)-2-en-1-ones with Indoles
Authors of publication	Xin Xie; Xiangwei Du; Yifeng Chen; Yuanhong Liu
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	9175 - 9181
a	14.651 ± 0.003 Å
b	14.524 ± 0.003 Å
c	14.781 ± 0.003 Å
α	90°
β	114.53 ± 0.03°
γ	90°
Cell volume	2861.4 ± 1.2 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	0.0703
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026718.cif
178446	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/67.	4026718.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026718.cif
40793	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026718 via cif-deposit CGI script.	4026718.cif