Crystallography Open Database

Information card for entry 7248343

Preview

Coordinates	7248343.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H30 N2 O5 S
Calculated formula	C16 H30 N2 O5 S
SMILES	C(=O)([C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)OC
Title of publication	Thermal fluctuation-induced selective CO2 uptake of seemingly nonporous N,C-protected dipeptide crystals as elucidated by in situ X-ray crystallographic analysis
Authors of publication	Yamanaka, Kazuaki; Oketani, Ryusei; Mori, Yuya; Sato, Takashi; Tsuzuki, Seiji; Takahashi, Hiroki; Tsue, Hirohito
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	17
Pages of publication	2314 - 2321
a	11.3887 ± 0.0008 Å
b	11.3887 ± 0.0008 Å
c	27.3424 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	3071.3 ± 0.3 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188.15 K
Number of distinct elements	5
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.1359
Residual factor for significantly intense reflections	0.0754
Weighted residual factors for significantly intense reflections	0.1414
Weighted residual factors for all reflections included in the refinement	0.1646
Goodness-of-fit parameter for all reflections included in the refinement	1.0308
Diffraction radiation probe	x-ray
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
291591 (current)	2024-05-05	cif/ Updating files of 7248340, 7248341, 7248342, 7248343, 7248344, 7248345 Original log message: Adding full bibliography for 7248340--7248345.cif.	7248343.cif
290654	2024-03-27	cif/ Adding structures of 7248340, 7248341, 7248342, 7248343, 7248344, 7248345 via cif-deposit CGI script.	7248343.cif