Crystallography Open Database

Information card for entry 7228528

Preview

Coordinates	7228528.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 F N2 O4.5
Calculated formula	C20 H24 F N2 O4.5
SMILES	Fc1ccc(C(=O)C2=C3N(CCCN3)[C@@H]3CC(=O)C[C@H]2C3(OC)OC)cc1.Fc1ccc(C(=O)C2=C3N([C@H]4CC(=O)C[C@@H]2C4(OC)OC)CCCN3)cc1.O
Title of publication	An environmentally benign double Michael addition reaction of heterocyclic ketene aminals with quinone monoketals for diastereoselective synthesis of highly functionly morphan derivatives in water
Authors of publication	Ma, Yulu; Wang, Kai-Min; Huang, Rong; Lin, Jun; Yan, Sheng-Jiao
Journal of publication	Green Chem.
Year of publication	2017
a	12.3686 ± 0.0008 Å
b	15.9846 ± 0.0011 Å
c	9.9812 ± 0.0007 Å
α	90°
β	113.591 ± 0.001°
γ	90°
Cell volume	1808.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
203412 (current)	2017-11-21	cif/7 Fixing Z values and formulae accordingly.	7228528.cif
198023	2017-06-21	cif/ Adding structures of 7228528, 7228529, 7228530 via cif-deposit CGI script.	7228528.cif