Crystallography Open Database

Information card for entry 4516938

Preview

Coordinates	4516938.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H26 Cl N3 O4
Calculated formula	C38 H26 Cl N3 O4
SMILES	Clc1ccc([C@H]2[C@H]3N4[C@@H](Cc5c([C@H]4NC\3=C\3C(=O)c4c(cccc4)C3=O)cccc5)C32C(=O)c2c(C3=O)cccc2)cc1.N#CC.Clc1ccc([C@@H]2[C@@H]3N4[C@H](Cc5c([C@@H]4NC\3=C\3C(=O)c4c(cccc4)C3=O)cccc5)C32C(=O)c2c(C3=O)cccc2)cc1.N#CC
Title of publication	Tandem Double [3 + 2] Cycloaddition Reactions at Both C-1 and C-3 Atoms of <i>N</i>-Cyanomethylisoquinolinium Ylide.
Authors of publication	Shi, Rong-Guo; Sun, Jing; Yan, Chao-Guo
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	11
Pages of publication	7820 - 7830
a	11.8189 ± 0.0015 Å
b	12.2358 ± 0.0015 Å
c	12.625 ± 0.0016 Å
α	103.752 ± 0.004°
β	94.826 ± 0.004°
γ	118.541 ± 0.004°
Cell volume	1515.5 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0859
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1363
Weighted residual factors for all reflections included in the refinement	0.1498
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
239643 (current)	2019-11-24	cif/ Adding structures of 4516937, 4516938 via cif-deposit CGI script.	4516938.cif