Crystallography Open Database

Information card for entry 4028535

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Structure parameters

Formula	C32 H43 N3 O7
Calculated formula	C32 H43 N3 O7
SMILES	N([C@H](C(=O)ON(C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C)CC(C)C)C(=O)OCC1c2ccccc2c2ccccc12
Title of publication	Oxyazapeptides: Synthesis, Structure Determination, and Conformational Analysis
Authors of publication	Suvendu Biswas; Nader E. Abo-Dya; Alexander Oliferenko; Amir Khiabani; Peter J. Steel; Khalid A. Alamry; Alan R. Katritzky
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	8502 - 8509
a	7.89551 ± 0.00009 Å
b	17.34558 ± 0.00016 Å
c	22.8169 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3124.82 ± 0.05 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 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	0.0385
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028535.cif
178464	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/85.	4028535.cif
94733	2014-01-27	cif/ Adding structures of 4028535 via cif-deposit CGI script.	4028535.cif