Crystallography Open Database

Information card for entry 7157791

Preview

Coordinates	7157791.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H30 N2
Calculated formula	C28 H30 N2
SMILES	c1ccccc1[C@@H](C)N1CC2=C(C=CC3=C(C=C2)CN(C3)[C@@H](c2ccccc2)C)C1
Title of publication	Which isomer is it, 1,2,5,6- or 1,4,5,8-tetrasubstituted cycloocta-1,3,5,7-tetraene? Synthesis of symmetrically tetrasubstituted cycloocta-1,3,5,7-tetraene derivatives
Authors of publication	Gadigennavar, Savita; Ranganathan, Madhav; Sankararaman, Sethuraman
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2020
Journal volume	18
Journal issue	45
Pages of publication	9284 - 9291
a	6.859 ± 0.0005 Å
b	17.0662 ± 0.0011 Å
c	19.6709 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2302.6 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.0893
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	0.979
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
259461 (current)	2020-12-02	cif/ Adding structures of 7157786, 7157787, 7157788, 7157789, 7157790, 7157791, 7157792 via cif-deposit CGI script.	7157791.cif