Crystallography Open Database

Information card for entry 7119073

7119072 << 7119073 >> 7119074

Preview

Coordinates	7119073.cif
External links	PubChem

Structure parameters

Formula	C26 H17 N O5
Calculated formula	C26 H17 N O5
SMILES	c12ccccc1C1=C(C(C(=O)N2)C(=O)c2ccc(cc2)OC)C(=O)c2ccccc2C1=O
Title of publication	Two-carbon ring expansion of isatin: a convenient construction of a dibenzo[b,d]azepinone scaffold
Authors of publication	Rong-Guo Shi; Xiao-Hua Wang; Ruzhang Liu; Chao-Guo Yan
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	6280
a	11.2312 ± 0.0012 Å
b	16.239 ± 0.002 Å
c	22.524 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4108 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1101
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7119073.cif
184112	2016-07-01	cif/ Adding structures of 7119072, 7119073, 7119074, 7119075, 7119076, 7119077, 7119078, 7119079 via cif-deposit CGI script.	7119073.cif