Crystallography Open Database

Information card for entry 4502462

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Structure parameters

Formula	C35 H39 N3 O8
Calculated formula	C35 H39 N3 O8
SMILES	O=C1O[C@H]([C@@H](N1C(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)N[C@H](c1ccccc1)CC(=O)OCc1ccccc1)C
Title of publication	Pseudopeptides Designed to Form Supramolecular Helixes: The Role of the Stereogenic Centers
Authors of publication	Angelici, Gaetano; Castellucci, Nicola; Falini, Giuseppe; Huster, Daniel; Monari, Magda; Tomasini, Claudia
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	2
Pages of publication	923
a	15.49 ± 0.003 Å
b	15.49 ± 0.003 Å
c	12.785 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	2656.6 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4502462.cif
179555	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/24.	4502462.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502462.cif
36428	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502462 via cif-deposit CGI script.	4502462.cif