Crystallography Open Database

Information card for entry 4027161

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Structure parameters

Formula	C27 H22 N2 O4
Calculated formula	C27 H22 N2 O4
SMILES	O(c1cc2C(=C(c3ccccc3)C(c2cc1OC)(C#N)c1cc(OC)c(OC)cc1)C#N)C
Title of publication	Synthesis of Functionalized Fluorescent Indenes from Electron-Rich α-Aryl Ketonitriles
Authors of publication	Le Liu; Yanfeng Fan; Qiaoqiao He; Yun Zhang; Daisy Zhang-Negrerie; Jianhui Huang; Yunfei Du; Kang Zhao
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3997 - 4004
a	8.9106 ± 0.0018 Å
b	9.2084 ± 0.0018 Å
c	15.012 ± 0.003 Å
α	72.43 ± 0.03°
β	79.1 ± 0.03°
γ	75.78 ± 0.03°
Cell volume	1129.5 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	4027161.cif
178450	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 4/02/71.	4027161.cif
81229	2013-04-14	cif/ Adding structures of 4027161 via cif-deposit CGI script.	4027161.cif