Crystallography Open Database

Information card for entry 7228529

Preview

Coordinates	7228529.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H28 Cl N2 O5.5
Calculated formula	C21 H28 Cl N2 O5.5
SMILES	c1cc(ccc1C(=O)C1=C2N([C@@]3(C([C@H]1CC(=O)C3)(OC)OC)C)CCCN2)Cl.O.O.c1cc(ccc1C(=O)C1=C2N([C@]3(C([C@@H]1CC(=O)C3)(OC)OC)C)CCCN2)Cl.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	23.064 ± 0.002 Å
b	9.1067 ± 0.0009 Å
c	19.757 ± 0.002 Å
α	90°
β	102.558 ± 0.002°
γ	90°
Cell volume	4050.4 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0573
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1552
Weighted residual factors for all reflections included in the refinement	0.1596
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
206958 (current)	2018-03-15	Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1	7228529.cif
198023	2017-06-21	cif/ Adding structures of 7228528, 7228529, 7228530 via cif-deposit CGI script.	7228529.cif