Crystallography Open Database

Information card for entry 1504688

Preview

Structure parameters

Formula	C30 H27 N O4
Calculated formula	C30 H27 N O4
SMILES	n1(C2c3ccccc3/C(=C/c3ccccc3)C2(C(=O)OCC)C(=O)OCC)ccc2ccccc12
Title of publication	Sc(OTf)3-catalyzed or t-BuOK promoted tandem reaction of 2-(2-(alkynyl)benzylidene)malonate with indole.
Authors of publication	Gao, Ke; Wu, Jie
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	11
Pages of publication	2251 - 2254
a	17.748 ± 0.008 Å
b	9.612 ± 0.004 Å
c	14.601 ± 0.006 Å
α	90°
β	91.792 ± 0.005°
γ	90°
Cell volume	2489.6 ± 1.8 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	0.0627
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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.	1504688.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.	1504688.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504688.cif
42289	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504688 via cif-deposit CGI script.	1504688.cif