Crystallography Open Database

Information card for entry 7155310

Preview

Coordinates	7155310.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H35 N O6
Calculated formula	C37 H35 N O6
SMILES	N1([C@@H]2c3ccccc3CC[C@H]2C(C1=C(c1ccccc1)c1ccccc1)(C(=O)OC)C(=O)OC)c1ccc(OC)cc1OC.N1([C@H]2c3ccccc3CC[C@@H]2C(C1=C(c1ccccc1)c1ccccc1)(C(=O)OC)C(=O)OC)c1c(OC)cc(OC)cc1
Title of publication	Lewis acid catalyzed [3 + 2] annulation of ketenimines with donor-acceptor cyclopropanes: an approach to 2-alkylidenepyrrolidine derivatives.
Authors of publication	Alajarin, Mateo; Egea, Adrian; Orenes, Raul-Angel; Vidal, Angel
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	43
Pages of publication	10275 - 10284
a	10.8601 ± 0.0016 Å
b	56.18 ± 0.008 Å
c	10.8603 ± 0.0016 Å
α	90°
β	114.63 ± 0.001°
γ	90°
Cell volume	6023.2 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0312
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
188290 (current)	2016-11-08	cif/ Updating files of 7155309, 7155310 Original log message: Adding full bibliography for 7155309--7155310.cif.	7155310.cif
187294	2016-10-12	cif/ Adding structures of 7155309, 7155310 via cif-deposit CGI script.	7155310.cif