Crystallography Open Database

Information card for entry 7247831

Preview

Coordinates	7247831.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H33 N3 O2
Calculated formula	C50 H33 N3 O2
SMILES	N1([C@@H]2C(c3[nH+]c4ccccc4cc3[C@H]1C(c1[nH+]c3ccccc3cc21)=C([O-])c1ccccc1)=C([O-])c1ccccc1)c1c(cccc1)C#Cc1ccccc1.N1([C@H]2C(c3[nH+]c4ccccc4cc3[C@@H]1C(c1[nH+]c3ccccc3cc21)=C([O-])c1ccccc1)=C([O-])c1ccccc1)c1c(cccc1)C#Cc1ccccc1
Title of publication	Synthesis of a fused N-bridged [3.3.1]nonadiquinoline multicyclic skeleton via a metal-free formal [4 + 2] cycloaddition/Mannich/dearomatization domino reaction
Authors of publication	Amiri, Kamran; Nayebzadeh, Behrouz; Kamangar, Mohammad; Babazadeh, Mohammad; Ariafard, Alireza; Shiri, Farshad; Rominger, Frank; Balalaie, Saeed
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	22
Pages of publication	9203 - 9208
a	39.4459 ± 0.0015 Å
b	39.4459 ± 0.0015 Å
c	12.5093 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	16856.5 ± 1.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1113
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
288029 (current)	2023-12-05	cif/ Adding structures of 7247831 via cif-deposit CGI script.	7247831.cif