Crystallography Open Database

Information card for entry 7118275

Preview

Coordinates	7118275.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 N O4
Calculated formula	C22 H21 N O4
SMILES	O=C1Nc2ccccc2[C@@H]2[C@H]([C@@H](c3ccccc3)C[C@]12C(=O)OC)C(=O)C.O=C1Nc2ccccc2[C@H]2[C@@H]([C@H](c3ccccc3)C[C@@]12C(=O)OC)C(=O)C
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	9.035 ± 0.002 Å
b	13.258 ± 0.003 Å
c	16.686 ± 0.004 Å
α	90.402 ± 0.003°
β	103.495 ± 0.003°
γ	105.139 ± 0.003°
Cell volume	1871.2 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0644
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1214
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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	7118275.cif
175864	2016-02-04	cif/ Updating files of 7118274, 7118275, 7118276 Original log message: Adding full bibliography for 7118274--7118276.cif.	7118275.cif
173485	2016-01-05	cif/ Adding structures of 7118274, 7118275, 7118276 via cif-deposit CGI script.	7118275.cif