Crystallography Open Database

Information card for entry 4037192

Preview

Coordinates	4037192.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1:1[α/α-Nα-Bn-hydrazino] ester (S/S)
Formula	C22 H35 N3 O5
Calculated formula	C22 H35 N3 O5
SMILES	O(C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NN(Cc1ccccc1)[C@@H](C)C(=O)OC
Title of publication	Spontaneous Self-Assembly of Fully Protected Ester 1:1 [α/α-N<sup>α</sup>-Bn-hydrazino] Pseudodipeptides into a Twisted Parallel β-Sheet in the Crystal State.
Authors of publication	Romero, Eugénie; Moussodia, Ralph-Olivier; Kriznik, Alexandre; Wenger, Emmanuel; Acherar, Samir; Jamart-Grégoire, Brigitte
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	19
Pages of publication	9037 - 9045
a	12.284 Å
b	21.276 Å
c	38.207 Å
α	90°
β	90°
γ	90°
Cell volume	9985.57 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1324
Residual factor for significantly intense reflections	0.1214
Weighted residual factors for significantly intense reflections	0.3325
Weighted residual factors for all reflections included in the refinement	0.355
Goodness-of-fit parameter for all reflections included in the refinement	1.534
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
255262 (current)	2020-08-12	cif/4 Fixing Z values and formulae	4037192.cif
235779	2019-11-24	cif/ Adding structures of 4037192 via cif-deposit CGI script.	4037192.cif