Crystallography Open Database

Information card for entry 1545218

Preview

Coordinates	1545218.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H21 N O5
Calculated formula	C16 H21 N O5
SMILES	O(C1(OC)[C@@H]2c3ccccc3C(=O)N(OC)[C@H]1C[C@@H](O)C2)C.O(C1(OC)[C@H]2c3ccccc3C(=O)N(OC)[C@@H]1C[C@H](O)C2)C
Title of publication	Rh(III)-Catalyzed Diastereoselective Annulation of Amides with Quinone Monoacetals: Access to Bridged Nine-Membered Heterocycles via C-H Activation.
Authors of publication	Yang, Wei; Dong, Jinhuan; Wang, Jingyi; Xu, Xianxiu
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	3
Pages of publication	616 - 619
a	6.887 ± 0.002 Å
b	9.504 ± 0.003 Å
c	11.467 ± 0.004 Å
α	94.564 ± 0.006°
β	93.056 ± 0.005°
γ	105.075 ± 0.006°
Cell volume	720.3 ± 0.4 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.0764
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1389
Weighted residual factors for all reflections included in the refinement	0.1608
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
215051 (current)	2019-05-13	cif/1 Fixing Z values and formulae	1545218.cif
191310	2017-02-04	cif/ Adding structures of 1545218 via cif-deposit CGI script.	1545218.cif