Crystallography Open Database

Information card for entry 2200776

2200775 << 2200776 >> 2200777

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Coordinates	2200776.cif
Structure factors	2200776.hkl
Original IUCr paper	HTML

Structure parameters

Common name	asco8-m
Chemical name	Diastereomer 8 of desoxazolin-ascidiacyclamide derivatives cyclo(-Ile-D-allo-MsThr-D-Val-Thz-Ile-D-allo-MsThr-D-Val-Thz-) Ms=methoxysufonyl
Formula	C38 H60 N8 O12 S4
Calculated formula	C38 H60 N8 O12 S4
SMILES	N1[C@@H]([C@@H](C)CC)C(=O)N[C@H]([C@@H](C)OS(=O)OC)C(=O)N[C@H](C(C)C)c2nc(cs2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]([C@@H](C)OS(=O)OC)C(=O)N[C@H](C(C)C)c2nc(cs2)C1=O
Title of publication	A folded conformation of an ascidiacyclamide derivative: 3-methoxysulfoxide-(2<i>R</i>,3<i>R</i>)-threoninyl desoxazoline-ascidiacyclamide
Authors of publication	Mitsunobu Doi; Akiko Asano; Yoshihide Usami; Yoshio Katsuya; Masamichi Nakai; Masahiro Sasaki; Taizo Taniguchi; Hiroshi Hasegawa
Journal of publication	Acta Crystallographica Section E
Year of publication	2001
Journal volume	57
Journal issue	11
Pages of publication	o1019 - o1021
a	10.782 ± 0.0003 Å
b	19.6026 ± 0.0004 Å
c	22.5181 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	4759.3 ± 0.2 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	0.0783
Residual factor for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.2014
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.836 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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