Crystallography Open Database

Information card for entry 1546239

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Structure parameters

Formula	C21 H20 N2
Calculated formula	C21 H20 N2
SMILES	N12[C@@H](Cc3nc4ccccc4cc3[C@H]1C)c1c(CC2)cccc1.N12[C@H](Cc3nc4ccccc4cc3[C@@H]1C)c1c(CC2)cccc1
Title of publication	Acetic Acid Promoted Redox Annulations with Dual C-H Functionalization.
Authors of publication	Zhu, Zhengbo; Seidel, Daniel
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	11
Pages of publication	2841 - 2844
a	18.6655 ± 0.0011 Å
b	18.6655 ± 0.0011 Å
c	8.1126 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	2447.8 ± 0.3 Å³
Cell temperature	195 ± 2 K
Ambient diffraction temperature	195 ± 2 K
Number of distinct elements	3
Space group number	159
Hermann-Mauguin space group symbol	P 3 1 c
Hall space group symbol	P 3 -2c
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	1546239.cif
197384	2017-06-05	cif/ Adding structures of 1546239 via cif-deposit CGI script.	1546239.cif