Crystallography Open Database

Information card for entry 7118251

Preview

Coordinates	7118251.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 Cl N O3
Calculated formula	C27 H29 Cl N2 O3
SMILES	C1(=O)[C@@]2([C@H]([C@@H]3CCCCCCC3=N2)C(=O)OCC)c2cc(ccc2N1Cc1ccccc1)Cl.C1(=O)[C@]2([C@@H]([C@H]3CCCCCCC3=N2)C(=O)OCC)c2cc(ccc2N1Cc1ccccc1)Cl
Title of publication	Construction of 1-pyrroline skeletons by Lewis acid-mediated conjugate addition of vinyl azides.
Authors of publication	Zhu, Xu; Chiba, Shunsuke
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	12
Pages of publication	2473 - 2476
a	9.469 ± 0.0009 Å
b	10.0316 ± 0.0011 Å
c	13.1967 ± 0.0013 Å
α	83.975 ± 0.003°
β	70.468 ± 0.003°
γ	85.668 ± 0.003°
Cell volume	1173.8 ± 0.2 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.0874
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1342
Weighted residual factors for all reflections included in the refinement	0.1631
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
175868 (current)	2016-02-04	cif/ Updating files of 7118247, 7118248, 7118249, 7118250, 7118251, 7118252, 7118253, 7118254 Original log message: Adding full bibliography for 7118247--7118254.cif.	7118251.cif
173476	2016-01-05	cif/ Adding structures of 7118248, 7118249, 7118250, 7118251, 7118252, 7118253, 7118254 via cif-deposit CGI script.	7118251.cif