Crystallography Open Database

Information card for entry 4035582

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Structure parameters

Formula	C27 H24 N4 O4
Calculated formula	C27 H24 N4 O4
SMILES	O(C(=O)N1C2(N3N(Cc4c1cccc4)C(=O)CC3)c1c(N(C2=O)Cc2ccccc2)cccc1)C
Title of publication	Self [3 + 4] Cycloadditions of Isatin N, N'-Cyclic Azomethine Imine 1,3-Dipole with N-( o-Chloromethyl)aryl Amides.
Authors of publication	Jin, Qiaomei; Zhang, Jian; Jiang, Cuihua; Zhang, Dongjian; Gao, Meng; Hu, Shihe
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	15
Pages of publication	8410 - 8416
a	12.693 ± 0.005 Å
b	17.549 ± 0.007 Å
c	10.385 ± 0.004 Å
α	90°
β	103.635 ± 0.011°
γ	90°
Cell volume	2248.1 ± 1.5 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1148
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.168
Goodness-of-fit parameter for all reflections included in the refinement	0.97
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4035582.cif
227030	2019-11-11	cif/ Adding structures of 4035582 via cif-deposit CGI script.	4035582.cif