Crystallography Open Database

Information card for entry 1549597

Preview

Coordinates	1549597.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H28 N2 O4
Calculated formula	C26 H28 N2 O4
SMILES	C1[C@H]2CC3([C@H](c4ccccc4)O[C@@H]2[C@H](c2c(cccc12)C)C)C(=O)N(C)C(=O)N(C)C3=O.C1[C@@H]2CC3([C@@H](c4ccccc4)O[C@H]2[C@@H](c2c(cccc12)C)C)C(=O)N(C)C(=O)N(C)C3=O
Title of publication	Highly diastereoselective synthesis of tricyclic fused-pyrans by sequential hydride shift mediated double C(sp<sup>3</sup>)-H bond functionalization.
Authors of publication	Mori, Keiji; Umehara, Nobuaki; Akiyama, Takahiko
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	37
Pages of publication	7327 - 7331
a	7.6953 ± 0.0009 Å
b	15.2435 ± 0.0018 Å
c	18.799 ± 0.002 Å
α	90°
β	97.426 ± 0.002°
γ	90°
Cell volume	2186.7 ± 0.4 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1057
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
228660 (current)	2019-11-17	cif/ Updating files of 1549595, 1549596, 1549597 Original log message: Adding full bibliography for 1549595--1549597.cif.	1549597.cif
208618	2018-06-25	cif/ Adding structures of 1549595, 1549596, 1549597 via cif-deposit CGI script.	1549597.cif