Crystallography Open Database

Information card for entry 7226178

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Structure parameters

Formula	C20 H13 N O2
Calculated formula	C20 H13 N O2
SMILES	N#Cc1c(=O)oc2c(c1c1ccc(cc1)C)Cc1ccccc21
Title of publication	A new [4 + 1]/[4 + 2]bicycliaztion strategy for accessing functionalized indeno[1,2-b]pyran-2-ones
Authors of publication	Jiang, Bo; Fu, Rong; Qiu, Jiang-Kai; Yu, Yan; Wang, Shu-Liang; Tu, Shu-Jiang
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	78
Pages of publication	74372
a	7.7305 ± 0.0008 Å
b	7.8246 ± 0.0008 Å
c	12.9282 ± 0.0012 Å
α	90°
β	102.678 ± 0.001°
γ	90°
Cell volume	762.94 ± 0.13 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0821
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226178.cif
185052	2016-08-06	cif/ Adding structures of 7226178 via cif-deposit CGI script.	7226178.cif