Crystallography Open Database

Information card for entry 2231591

Preview

Coordinates	2231591.cif
Structure factors	2231591.hkl
Original IUCr paper	HTML

Structure parameters

Common name	<i>cyclo</i>-(Metsulfone-Leu-Ile-Pro-Pro-Phe-Phe-Val-Ile)
Chemical name	Cyclolinopeptide K butanol disolvate monohydrate
Formula	C64 H105 N9 O14 S
Calculated formula	C64 H105 N9 O14 S
SMILES	CC[C@@H]([C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCS(=O)(=O)C)CC(C)C)[C@H](CC)C)CCC2)C(C)C)C.CCCCO.CCCCO.O
Title of publication	Cyclolinopeptide K butanol disolvate monohydrate
Authors of publication	Jadhav, Pramodkumar; Schatte, Gabriele; Labiuk, Shaunivan; Burnett, Peta-Gaye; Li, Bonnie; Okinyo-Owiti, Denis; Reaney, Martin; Grochulski, Pawel; Fodje, Michel; Sammynaiken, Ramaswami
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	9
Pages of publication	o2360 - o2361
a	11.402 ± 0.009 Å
b	23.521 ± 0.009 Å
c	25.44 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	6823 ± 6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0414
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.68878 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181237 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/15.	2231591.cif 2231591.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2231591.cif 2231591.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2231591.cif 2231591.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2231591.cif 2231591.hkl
27934	2011-10-07	hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates.	2231591.cif 2231591.hkl
27721	2011-10-07	../uploads/cif-deposit/cod/cif Adding structures of 2231591 via cif-deposit CGI script.	2231591.cif