Crystallography Open Database

Information card for entry 1518648

Preview

Coordinates	1518648.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 N2 O7
Calculated formula	C22 H28 N2 O7
SMILES	N1([C@H](C(C)C)COC1=O)C(=O)[C@@H]([C@@H](O)C)[C@@H](N1C(=O)c2ccccc2C1=O)[C@@H](C)CO
Title of publication	Completely Stereocontrolled Aldol Reaction of Chiral β-Amino Acids.
Authors of publication	Gazvoda, Martin; Höferl-Prantz, Kathrin; Barth, Roland; Felzmann, Wolfgang; Pevec, Andrej; Košmrlj, Janez
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	3
Pages of publication	512 - 515
a	11.0538 ± 0.0002 Å
b	12.5835 ± 0.0002 Å
c	15.8359 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2202.7 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0403
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518648.cif
132999	2015-03-04	cif/ Updating files of 1518646, 1518647, 1518648 Original log message: Adding full bibliography for 1518646--1518648.cif.	1518648.cif
130872	2015-02-04	cif/ Adding structures of 1518646, 1518647, 1518648 via cif-deposit CGI script.	1518648.cif