Crystallography Open Database

Information card for entry 1546364

Preview

Coordinates	1546364.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 N2
Calculated formula	C20 H26 N2
SMILES	[nH]1c2ccccc2c2c1[C@H]1N(CC2)C[C@@H]([C@H](C1)CC=C)CC
Title of publication	A Chiral Pentenolide-Based Unified Strategy toward Dihydrocorynantheal, Dihydrocorynantheol, Protoemetine, Protoemetinol, and Yohimbane.
Authors of publication	Xie, Changmin; Luo, Jisheng; Zhang, Yan; Zhu, Lili; Hong, Ran
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	13
Pages of publication	3592 - 3595
a	20.168 ± 0.002 Å
b	20.168 ± 0.002 Å
c	11.2557 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	3964.9 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	3
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.136
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.126
Weighted residual factors for all reflections included in the refinement	0.1656
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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
200737 (current)	2017-09-12	cif/ Updating files of 1546362, 1546363, 1546364 Original log message: Adding full bibliography for 1546362--1546364.cif.	1546364.cif
198053	2017-06-22	cif/ Adding structures of 1546364 via cif-deposit CGI script.	1546364.cif