Crystallography Open Database

Information card for entry 1547135

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Structure parameters

Formula	C30 H40 K N3 O7
Calculated formula	C30 H40 K N3 O7
SMILES	[K]12345([O]6CC[O]3CC[O]2CC[O]1CC[O]5CC[O]4CC6)Oc1c2c3c(cc1)cccc3C(C=C2NC)CC#N.N#CC
Title of publication	New Face of Phenalenyl Based Radical in Transition Metal Free C-H Arylation of Heteroarenes at Room Temperature: Trapping the Radical Initiator via C-C σ Bond Formation
Authors of publication	Mandal, Swadhin K.; Ahmed, Jasimuddin; P, Sreejyothi; Vijaykumar, Gonela; Jose, Anex; Raj, Manthan
Journal of publication	Chem. Sci.
Year of publication	2017
a	12.0598 ± 0.0007 Å
b	16.2046 ± 0.001 Å
c	17.0517 ± 0.001 Å
α	71.592 ± 0.005°
β	86.228 ± 0.005°
γ	78.678 ± 0.005°
Cell volume	3100.3 ± 0.3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1451
Residual factor for significantly intense reflections	0.0847
Weighted residual factors for significantly intense reflections	0.1832
Weighted residual factors for all reflections included in the refinement	0.219
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547135.cif
200808	2017-09-13	cif/ Adding structures of 1547135 via cif-deposit CGI script.	1547135.cif