Crystallography Open Database

Information card for entry 4515907

Preview

Coordinates	4515907.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H21 N3 O5
Calculated formula	C17 H21 N3 O5
SMILES	N(Cc1ccccc1)C1=C(N(=O)=O)[C@H]2C(OC)(OC)[C@@H](N1)CC(=O)C2.N(Cc1ccccc1)C1=C(N(=O)=O)[C@@H]2C(OC)(OC)[C@H](N1)CC(=O)C2
Title of publication	Diastereoselective Synthesis of Morphan Derivatives by Michael and Hetero-Michael Addition of 1,1-Enediamines to Quinone Monoketals.
Authors of publication	Hu, Xing-Mei; Luo, Da-Yun; Zi, Quan-Xing; Lin, Jun; Yan, Sheng-Jiao
Journal of publication	ACS omega
Year of publication	2018
Journal volume	3
Journal issue	1
Pages of publication	8 - 21
a	17.67 ± 0.03 Å
b	8.064 ± 0.012 Å
c	12.926 ± 0.019 Å
α	90°
β	102.53 ± 0.02°
γ	90°
Cell volume	1798 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1334
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1397
Weighted residual factors for all reflections included in the refinement	0.1752
Goodness-of-fit parameter for all reflections included in the refinement	0.967
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
225987 (current)	2019-11-10	cif/ Adding structures of 4515907 via cif-deposit CGI script.	4515907.cif