Crystallography Open Database

Information card for entry 7118276

Preview

Coordinates	7118276.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H27 N O3
Calculated formula	C24 H27 N O3
SMILES	c1cccc2c1[C@H]1[C@@](C(=O)N2)(C[C@@H]([C@]21CCCC[C@@H]2O)c1ccccc1)CO.c1cccc2c1[C@@H]1[C@](C(=O)N2)(C[C@H]([C@@]21CCCC[C@H]2O)c1ccccc1)CO
Title of publication	Amide-assisted intramolecular [3+2] annulation of cyclopropane ring-opening: a facile and diastereoselective access to the tricyclic core of (±)-scandine.
Authors of publication	Xiao, Jun-An; Xia, Peng-Ju; Zhang, Xing-Yu; Chen, Xiao-Qing; Ou, Guang-Chuan; Yang, Hua
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	10
Pages of publication	2177 - 2180
a	44.225 ± 0.002 Å
b	11.0988 ± 0.0005 Å
c	15.9916 ± 0.0007 Å
α	90°
β	99.538 ± 0.002°
γ	90°
Cell volume	7740.9 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
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	0.0643
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
175864 (current)	2016-02-04	cif/ Updating files of 7118274, 7118275, 7118276 Original log message: Adding full bibliography for 7118274--7118276.cif.	7118276.cif
173485	2016-01-05	cif/ Adding structures of 7118274, 7118275, 7118276 via cif-deposit CGI script.	7118276.cif