Crystallography Open Database

Information card for entry 1554335

Preview

Coordinates	1554335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H35 Cl2 Fe N3 O4
Calculated formula	C34 H35 Cl2 Fe N3 O4
SMILES	[Fe]12345678([cH]9[cH]3[c]2([C@@H]2[C@H]([C@H](O)[C@@]3([C@H](c%10ccccc%10)[C@H]2N(=O)=O)C(=O)N(N=C3C)c2ccc(cc2)C)C)[cH]6[cH]89)[cH]2[cH]5[cH]4[cH]1[cH]72.ClCCl
Title of publication	Application of organocatalysis in bioorganometallic chemistry: asymmetric synthesis of multifunctionalized spirocyclic pyrazolone‒ferrocene hybrids as novel RalA inhibitors
Authors of publication	Zhang, Yuehua; Wang, Chunting; Huang, Wei; Haruehanroengra, Phensinee; Peng, Cheng; Sheng, Jia; Han, Bo; He, Gu
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	14
Pages of publication	2229
a	12.0535 ± 0.0003 Å
b	12.0535 ± 0.0003 Å
c	43.8649 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	6373 ± 0.3 Å³
Cell temperature	139.05 ± 0.1 K
Ambient diffraction temperature	139.05 ± 0.1 K
Number of distinct elements	6
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0745
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1467
Weighted residual factors for all reflections included in the refinement	0.1552
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation probe	x-ray
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
237136 (current)	2019-11-24	cif/ Adding structures of 1554334, 1554335 via cif-deposit CGI script.	1554335.cif