Crystallography Open Database

Information card for entry 7241203

Preview

Coordinates	7241203.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	cyclo(Tle-Oxz-D-Val-Thz-Ile-Oxz-D-Val-Thz).DMF
Formula	C42 H66 N10 O8 S2
Calculated formula	C42 H66 N10 O8 S2
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	15.917 ± 0.003 Å
b	12.1964 ± 0.0019 Å
c	12.962 ± 0.002 Å
α	90°
β	102.303 ± 0.002°
γ	90°
Cell volume	2458.5 ± 0.7 Å³
Cell temperature	240 ± 2 K
Ambient diffraction temperature	240 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1005
Residual factor for significantly intense reflections	0.0962
Weighted residual factors for significantly intense reflections	0.2606
Weighted residual factors for all reflections included in the refinement	0.2644
Goodness-of-fit parameter for all reflections included in the refinement	1.153
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7241203.cif
256296	2020-09-10	cif/ Adding structures of 7241202, 7241203, 7241204 via cif-deposit CGI script.	7241203.cif