Crystallography Open Database

Information card for entry 4078829

Preview

Coordinates	4078829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H40 N2 O7 Si
Calculated formula	C21 H40 N2 O7.225 Si
Title of publication	Silicon-Containing Dipeptidic Aspartame and Neotame Analogues
Authors of publication	Dörrich, Steffen; Falgner, Steffen; Schweeberg, Sarah; Burschka, Christian; Brodin, Peter; Wissing, Britt Marie; Basta, Babro; Schell, Peter; Bauer, Udo; Tacke, Reinhold
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	16
Pages of publication	5903
a	5.9861 ± 0.0006 Å
b	11.3755 ± 0.0013 Å
c	19.498 ± 0.002 Å
α	90°
β	96.921 ± 0.005°
γ	90°
Cell volume	1318 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
178677 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/88.	4078829.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078829.cif
66407	2012-09-09	cif/ Adding structures of 4078824, 4078825, 4078826, 4078827, 4078828, 4078829, 4078830, 4078831, 4078832 via cif-deposit CGI script.	4078829.cif