Crystallography Open Database

Information card for entry 1572617

Preview

Coordinates	1572617.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dMUAFO
Chemical name	dMUAFO
Formula	C21 H25 N3 O4
Calculated formula	C21 H25 N3 O4
SMILES	O=C(Nc1ccccc1)NC(C(=O)N[C@@H](C(=O)OC)Cc1ccccc1)(C)C
Title of publication	Designer pseudopeptides: autofluorescent polygonal tubes <i>via</i> Phe-zipper and triple helix.
Authors of publication	Haridas, V.; Maurya, Govind P.; Dutta, Souvik
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	41
Pages of publication	16908 - 16916
a	5.3547 ± 0.0002 Å
b	11.2231 ± 0.0004 Å
c	33.8405 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2033.69 ± 0.12 Å³
Cell temperature	302 ± 2 K
Ambient diffraction temperature	302 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	0.1112
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1207
Goodness-of-fit parameter for all reflections included in the refinement	1
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
296362 (current)	2024-12-06	cif/ Updating files of 1572616, 1572617, 1572618 Original log message: Adding full bibliography for 1572616--1572618.cif.	1572617.cif
294822	2024-09-21	cif/ Adding structures of 1572616, 1572617, 1572618 via cif-deposit CGI script.	1572617.cif