Crystallography Open Database

Information card for entry 7248532

Preview

Coordinates	7248532.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H33 N O8
Calculated formula	C26 H33 N O8
SMILES	O(c1c(O)ccc(c1)CCC(=O)/C=C(\O)CCc1cc(OC)c(O)cc1)C.O=C([O-])[C@H]1[NH2+]CCC1
Title of publication	New solid forms of tetrahydrocurcumin with improved solubility
Authors of publication	Tian, Fanyu; Xia, Mengyuan; Wang, Hao; Zhang, Bingrui; Ding, Zhenfeng; Rong, Xiaoyi; Zhu, Bingqing; Mei, Xuefeng
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	24
Pages of publication	3232 - 3239
a	18.4944 ± 0.0008 Å
b	23.2557 ± 0.0011 Å
c	5.4935 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2362.76 ± 0.17 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0909
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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