Crystallography Open Database

Information card for entry 7241204

Preview

Coordinates	7241204.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	cyclo(Chg-Oxz-D-Val-Thz-Ile-Oxz-D-Val-Thz).H2O.2DMA
Formula	C46 H74 N10 O9 S2
Calculated formula	C46 H74 N10 O9 S2
SMILES	O.O=C(N(C)C)C.O=C(N(C)C)C.N1[C@@H](C2CCCCC2)C2=N[C@@H]([C@H](O2)C)C(=O)N[C@H](C(C)C)c2nc(cs2)C(=O)N[C@@H]([C@H](CC)C)C2=N[C@@H]([C@H](O2)C)C(=O)N[C@H](C(C)C)c2nc(cs2)C1=O
Title of publication	NMR-based quantitative studies of the conformational equilibrium between their square and folded forms of ascidiacyclamide and its analogues
Authors of publication	Asano, Akiko; Minoura, Katsuhiko; Kojima, Yuki; Yoshii, Taishi; Ito, Ryoya; Yamada, Takeshi; Kato, Takuma; Doi, Mitsunobu
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	55
Pages of publication	33317 - 33326
a	12.9682 ± 0.0009 Å
b	12.9682 ± 0.0009 Å
c	30.798 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5179.4 ± 0.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0907
Residual factor for significantly intense reflections	0.0799
Weighted residual factors for significantly intense reflections	0.2149
Weighted residual factors for all reflections included in the refinement	0.2243
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
257992 (current)	2020-10-06	cif/ Updating files of 7241202, 7241203, 7241204 Original log message: Adding full bibliography for 7241202--7241204.cif.	7241204.cif
256296	2020-09-10	cif/ Adding structures of 7241202, 7241203, 7241204 via cif-deposit CGI script.	7241204.cif