Crystallography Open Database

Information card for entry 4037053

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Structure parameters

Common name	Psychrophilin E
Chemical name	N-(2,10,16-trioxo-1,9,15-triazapentacyclo[17.6.1.03,8.011,15.020,25]hexacosa-3,5,7,19(26),20,22,24-heptaen-17-yl)acetamide
Formula	C25 H24 N4 O4
Calculated formula	C25 H24 N4 O4
SMILES	C1(=O)[C@H](Cc2c3ccccc3n(c2)C(=O)c2ccccc2NC(=O)[C@@H]2CCCN12)NC(=O)C
Title of publication	Synthesis of Psychrophilin E.
Authors of publication	Ngen, Sarah T. Y.; Kaur, Harveen; Hume, Paul A.; Furkert, Daniel P.; Brimble, Margaret A.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	17
Pages of publication	7635 - 7643
a	12.3522 ± 0.0003 Å
b	12.7928 ± 0.0004 Å
c	13.7288 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2169.41 ± 0.12 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	0.0815
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037053.cif
235606	2019-11-23	cif/ Adding structures of 4037053 via cif-deposit CGI script.	4037053.cif