Crystallography Open Database

Information card for entry 4036730

Preview

Coordinates	4036730.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H29 N O2
Calculated formula	C25 H29 N O2
SMILES	O[C@@H](CO)[C@@H](N(Cc1ccccc1)[C@H](c1ccccc1)C)Cc1ccccc1
Title of publication	Asymmetric Syntheses of (+)-Preussin B, the C(2)-Epimer of (-)-Preussin B, and 3-Deoxy-(+)-preussin B.
Authors of publication	Buchman, Marek; Csatayová, Kristína; Davies, Stephen G.; Fletcher, Ai M.; Houlsby, Ian T. T.; Roberts, Paul M.; Rowe, Sam M.; Thomson, James E.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	12
Pages of publication	4907 - 4922
a	7.5811 ± 0.0002 Å
b	11.5805 ± 0.0003 Å
c	24.0536 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2111.74 ± 0.11 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0577
Residual factor for significantly intense reflections	0.043
Weighted residual factors for all reflections	0.0999
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	0.9877
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
235139 (current)	2019-11-23	cif/ Adding structures of 4036730 via cif-deposit CGI script.	4036730.cif