Crystallography Open Database

Information card for entry 1557611

Preview

Coordinates	1557611.cif
Structure factors	1557611.hkl
Original IUCr paper	HTML

Structure parameters

Common name	[1‒9-NαC]-Linusorb B3 (Cyclolinopeptide A) dimethyl sulfoxide monosolvate
Chemical name	24,27-Dibenzyl-15,18-bis(butan-2-yl)-12,21-bis(2-methylpropyl)-9-(propan-2-yl)-1,7,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0^3,7^]tritriacontane-2,8,11,14,17,20,23,26,29-nonone dimethyl sulfoxide monosolvate
Formula	C59 H90 N9 O10 S
Calculated formula	C59 H90 N9 O10 S
SMILES	[C@H]12CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O.O=S(C)C
Title of publication	[1‒9-NαC]-Linusorb B3 (Cyclolinopeptide A) dimethyl sulfoxide monosolvate
Authors of publication	Purdy, Sarah Kendra; Spasyuk, Denis; Chitanda, Jackson Mulenga; Reaney, Martin J. T.
Journal of publication	IUCrData
Year of publication	2020
Journal volume	5
Journal issue	3
Pages of publication	x200318
a	9.942 ± 0.002 Å
b	22.986 ± 0.005 Å
c	26.512 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	6059 ± 2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0446
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.68882 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
249390 (current)	2020-03-14	cif/ hkl/ Adding structures of 1557611 via cif-deposit CGI script.	1557611.cif 1557611.hkl