Crystallography Open Database

Information card for entry 2200823

2200822 << 2200823 >> 2200824

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2200823.hkl
Original IUCr paper	HTML

Structure parameters

Common name	ccs
Chemical name	[cis,cis]-Ceratospongamide cyclo(-Ile-Oxz-Phe-Pro-Thz-Phe-Pro-) Oxz=oxazoline, Thz=thiazole
Formula	C41 H49 N7 O6 S
Calculated formula	C41 H49 N7 O6 S
SMILES	N1[C@@H]([C@@H](C)CC)C2=N[C@@H]([C@H](O2)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2[C@@H](CCC2)c2nc(cs2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2[C@@H](CCC2)C1=O
Title of publication	The <i>cis,cis</i>-proline isomer of ceratospongamide
Authors of publication	Mitsunobu Doi; Aiko Yumiba; Akiko Asano
Journal of publication	Acta Crystallographica Section E
Year of publication	2002
Journal volume	58
Journal issue	1
Pages of publication	o62 - o64
a	12.805 ± 0.002 Å
b	12.805 ± 0.003 Å
c	54.013 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	8856 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.2172
Residual factor for significantly intense reflections	0.0981
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1554
Goodness-of-fit parameter for all reflections included in the refinement	1.688
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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