Crystallography Open Database

Information card for entry 1554334

Preview

Coordinates	1554334.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H34 Cl3 Fe N3 O4
Calculated formula	C34 H34 Cl3 Fe N3 O4
SMILES	[Fe]12345678([c]9([cH]2[cH]3[cH]4[cH]19)[C@H]1[C@]2(C(=NN(C2=O)c2ccccc2)C)[C@@H](O)[C@@H]([C@@H](c2ccc(cc2)C)[C@@H]1N(=O)=O)C)[cH]1[cH]7[cH]5[cH]6[cH]81.ClC(Cl)Cl
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	9.5467 ± 0.0009 Å
b	13.5703 ± 0.0018 Å
c	26.06 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3376.1 ± 0.6 Å³
Cell temperature	294.24 ± 0.1 K
Ambient diffraction temperature	294.24 ± 0.1 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1643
Weighted residual factors for all reflections included in the refinement	0.1774
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
300101 (current)	2025-06-17	cif/1: Fixing Z values and formulae	1554334.cif
237136	2019-11-24	cif/ Adding structures of 1554334, 1554335 via cif-deposit CGI script.	1554334.cif