Crystallography Open Database

Information card for entry 2023482

2023481 << 2023482 >> 2023483

Preview

Coordinates	2023482.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-({3-[(3,5-Dioxo-4-azatetracyclo[5.3.2.0^2,6^.0^8,10^]dodec-11-en-4-yl)methyl]phenyl}methyl)-4-azatetracyclo[5.3.2.0^2,6^.0^8,10^]dodec-11-ene-3,5-dione
Formula	C30 H28 N2 O4
Calculated formula	C30 H28 N2 O4
Title of publication	Crystal structure of a bis-4-aza-tetra-cyclo[5.3.2.0<sup>2,6</sup>.0<sup>8,10</sup>]dodec-11-ene-3,5-dione compound.
Authors of publication	Jiang, Christina Yu; Staples, Richard J.; Biros, Shannon M.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2025
Journal volume	81
Journal issue	Pt 5
Pages of publication	425 - 428
a	11.26039 ± 0.00013 Å
b	12.26667 ± 0.00015 Å
c	33.0963 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4571.51 ± 0.09 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0467
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
299943 (current)	2025-06-03	cif/ Updating files of 2023482 Original log message: Adding full bibliography for 2023482.cif.	2023482.cif
299401	2025-04-25	cif/ Adding structures of 2023482 via cif-deposit CGI script.	2023482.cif