Crystallography Open Database

Information card for entry 7241202

Preview

Coordinates	7241202.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Tbu]ASC
Formula	C43 H68 N10 O8 S2
Calculated formula	C43 H68 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	12.9799 ± 0.0006 Å
b	12.19 ± 0.0007 Å
c	15.9375 ± 0.0008 Å
α	90°
β	102.703 ± 0.005°
γ	90°
Cell volume	2460 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1108
Residual factor for significantly intense reflections	0.0993
Weighted residual factors for significantly intense reflections	0.2545
Weighted residual factors for all reflections included in the refinement	0.2599
Goodness-of-fit parameter for all reflections included in the refinement	0.858
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7241202.cif
256296	2020-09-10	cif/ Adding structures of 7241202, 7241203, 7241204 via cif-deposit CGI script.	7241202.cif