Crystallography Open Database

Information card for entry 7119079

7119078 << 7119079 >> 7119080

Preview

Coordinates	7119079.cif

Structure parameters

Formula	C25 H17 Cl N2 O5
Calculated formula	C25 H17 Cl N2 O5
SMILES	c1cccc[n+]1[C@@H](C(=O)OC)[C@@]1(C(=O)Nc2ccc(cc12)Cl)C1=C([O-])c2ccccc2C1=O.c1cccc[n+]1[C@H](C(=O)OC)[C@]1(C(=O)Nc2ccc(cc12)Cl)C1=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	11.783 ± 0.0018 Å
b	13.245 ± 0.002 Å
c	15.8627 ± 0.0018 Å
α	90°
β	94.265 ± 0.004°
γ	90°
Cell volume	2468.8 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.1341
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
205752 (current)	2018-01-26	cif/7 Fixing some Z values and formulae	7119079.cif
184112	2016-07-01	cif/ Adding structures of 7119072, 7119073, 7119074, 7119075, 7119076, 7119077, 7119078, 7119079 via cif-deposit CGI script.	7119079.cif