Crystallography Open Database

Information card for entry 7241445

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Structure parameters

Formula	C27 H42 Br N5 O8 S
Calculated formula	C27 H42 Br N5 O8 S
SMILES	Brc1ccc(S(=O)(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)OC)(C)C)(C)C)(C)C)(C)C)(C)C)cc1
Title of publication	Homochiral and heterochiral associations observed in crystals of ArSO2-(Aib)5-OMe
Authors of publication	Hikawa, Hidemasa; Takahashi, Ayaka; Kikkawa, Shoko; Suzuki, Ayaka; Takahashi, Yoshiki; Sato, Naruka; Okayasu, Misaki; Azumaya, Isao
Journal of publication	CrystEngComm
Year of publication	2020
a	13.8934 ± 0.0004 Å
b	15.6619 ± 0.0003 Å
c	16.0905 ± 0.0004 Å
α	90°
β	108.069 ± 0.003°
γ	90°
Cell volume	3328.58 ± 0.15 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.068
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7241445.cif
259282	2020-11-29	cif/ Adding structures of 7241442, 7241443, 7241444, 7241445, 7241446 via cif-deposit CGI script.	7241445.cif