Crystallography Open Database

Information card for entry 7119077

7119076 << 7119077 >> 7119078

Preview

Coordinates	7119077.cif
External links	PubChem

Structure parameters

Formula	C21 H14 Cl N O5
Calculated formula	C21 H14 Cl N O5
SMILES	c12ccc(cc1C1=C(C(C(=O)N2)C(=O)OCC)C(=O)c2c(C1=O)cccc2)Cl
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	22.142 ± 0.002 Å
b	15.2704 ± 0.0016 Å
c	12.2599 ± 0.0017 Å
α	90°
β	115.973 ± 0.004°
γ	90°
Cell volume	3726.6 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0758
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1484
Weighted residual factors for all reflections included in the refinement	0.1636
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	7119077.cif
184112	2016-07-01	cif/ Adding structures of 7119072, 7119073, 7119074, 7119075, 7119076, 7119077, 7119078, 7119079 via cif-deposit CGI script.	7119077.cif