Crystallography Open Database

Information card for entry 7221870

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Structure parameters

Formula	C39 H39 N O2
Calculated formula	C39 H39 N O2
SMILES	[C@@H]12[C@H]3CC[C@@H]([C@@H]1c1ccccc1C2=C1c2cc(c(cc2CN(Cc2ccccc2)[C@H]1c1ccc(cc1)C)OC)OC)C3.[C@H]12[C@@H]3CC[C@H]([C@H]1c1ccccc1C2=C1c2cc(c(cc2CN(Cc2ccccc2)[C@@H]1c1ccc(cc1)C)OC)OC)C3
Title of publication	Synthesis of tetra-substituted olefins via annulation by Pd-catalyzed carbopalladation/C-H activation and solid state fluorescence properties
Authors of publication	Naveen, Kanagaraj; Avanashiappan, Nandakumar; Paramasivan Thirumalai, Perumal
Journal of publication	RSC Adv.
Year of publication	2015
a	10.6305 ± 0.0006 Å
b	11.4052 ± 0.0007 Å
c	14.0678 ± 0.0009 Å
α	97.221 ± 0.004°
β	111.326 ± 0.004°
γ	102.377 ± 0.004°
Cell volume	1512.53 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.118
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.138
Weighted residual factors for all reflections included in the refinement	0.1787
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7221870.cif
153646	2015-08-25	cif/ Adding structures of 7221870 via cif-deposit CGI script.	7221870.cif