Crystallography Open Database

Information card for entry 7228882

Preview

Coordinates	7228882.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H40 N2 O3
Calculated formula	C46 H40 N2 O3
SMILES	O=C1N2N(C3=C([C@H]([C@@H]([C@@H](c4ccc(cc4)C)C3)C(=O)/C=C/c3ccc(cc3)C)c3ccc(cc3)C)[C@H]2c2ccc(cc2)C)C(=O)c2c1cccc2.O=C1N2N(C3=C([C@@H]([C@H]([C@H](c4ccc(cc4)C)C3)C(=O)/C=C/c3ccc(cc3)C)c3ccc(cc3)C)[C@@H]2c2ccc(cc2)C)C(=O)c2c1cccc2
Title of publication	Synthesis of tetrasubstituted 1H-indazolo[1,2-b]phthalazinedione derivatives bearing three-dimensional turbine-type structures via domino reaction of phthalhydrazide and vinylketones
Authors of publication	Xu, Ya-Lun; Fu, Ji-Ya; Liu, Chun-Hui; Ding, Tao
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	61
Pages of publication	38733
a	24.2686 ± 0.0005 Å
b	10.8127 ± 0.0002 Å
c	29.2829 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	7684.1 ± 0.3 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1369
Weighted residual factors for all reflections included in the refinement	0.1515
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
199663 (current)	2017-08-09	cif/ Adding structures of 7228882 via cif-deposit CGI script.	7228882.cif