Crystallography Open Database

Information card for entry 1555172

Preview

Coordinates	1555172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H30 N2 O6
Calculated formula	C34 H30 N2 O6
SMILES	C1(=O)[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@H]1C(=C(CCC1=C[C@H]2CCC)c1ccccc1)OC(=O)c1ccc(cc1)N(=O)=O.C1(=O)[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@@H]1C(=C(CCC1=C[C@@H]2CCC)c1ccccc1)OC(=O)c1ccc(cc1)N(=O)=O
Title of publication	Gold-Catalyzed Cycloisomerization and Diels-Alder Reaction of 1,6-Diyne Esters with Alkenes and Diazenes to Hydronaphthalenes and -cinnolines.
Authors of publication	Yan, Jianming; Tay, Guan Liang; Neo, Cuien; Lee, Bo Ra; Chan, Philip Wai Hong
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	17
Pages of publication	4176 - 4179
a	11.4637 ± 0.0005 Å
b	45.4434 ± 0.0019 Å
c	12.0124 ± 0.0006 Å
α	90°
β	116.324 ± 0.002°
γ	90°
Cell volume	5608.9 ± 0.5 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1184
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.1555
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
238366 (current)	2019-11-24	cif/ Adding structures of 1555172 via cif-deposit CGI script.	1555172.cif