Crystallography Open Database

Information card for entry 1555116

Preview

Coordinates	1555116.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H39 N3 O7
Calculated formula	C44 H39 N3 O7
SMILES	[C@@H]12CCCN2/C=C(/C(=O)OC)C(=O)C2=C([C@@H]1c1cc(ccc1)N(=O)=O)[C@](c1ccc(C)cc1)(C#CC(=O)OC)N(c1c2cc(C)cc1)Cc1ccccc1.[C@H]12CCCN2/C=C(/C(=O)OC)C(=O)C2=C([C@H]1c1cc(ccc1)N(=O)=O)[C@@](c1ccc(C)cc1)(C#CC(=O)OC)N(c1c2cc(C)cc1)Cc1ccccc1
Title of publication	Efficient construction of pyrrolo[1′,2′:1,2]azocino[4,5-c]quinolines via cascade cycloaddition and annulation reaction
Authors of publication	Wu, Wen-Tao; Han, Ying; Sun, Jing; Yan, Chao-Guo
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	20
Pages of publication	3530
a	9.853 ± 0.0014 Å
b	14.0452 ± 0.0018 Å
c	15.201 ± 0.002 Å
α	111.663 ± 0.004°
β	93.543 ± 0.005°
γ	102.84 ± 0.004°
Cell volume	1882 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.1855
Residual factor for significantly intense reflections	0.0718
Weighted residual factors for significantly intense reflections	0.1451
Weighted residual factors for all reflections included in the refinement	0.1845
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
238330 (current)	2019-11-24	cif/ Adding structures of 1555115, 1555116, 1555117, 1555118 via cif-deposit CGI script.	1555116.cif