Crystallography Open Database

Information card for entry 7127103

Preview

Coordinates	7127103.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H36 N2 O4
Calculated formula	C25 H36.5 N2 O4
SMILES	O1C(=O)C2=C[C@@H]1C/C(=C/[C@H]1OC(=O)[C@@H]([C@@H]1CC/C(=C/CC2)C)CN1CCN(CC1)C)C
Title of publication	Chemical modification of ovatodiolide revealed a promising amino-prodrug with improved pharmacokinetic profile.
Authors of publication	Xiang, Junhong; Zhang, Xuemei; Wang, Dehong; Li, Jiaxin; Li, Qiuying; Wang, Qin; Ding, Yahui; Chen, Tianyang; Sun, Yuanjun; Bao, Shiqi; Chen, Jing; Li, Dongmei; Wang, Liang; Chen, Yue
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	75
Pages of publication	11018 - 11021
a	13.93601 ± 0.00006 Å
b	13.66097 ± 0.00008 Å
c	14.35128 ± 0.00007 Å
α	90°
β	92.6127 ± 0.0004°
γ	90°
Cell volume	2729.35 ± 0.02 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1229
Residual factor for significantly intense reflections	0.1223
Weighted residual factors for significantly intense reflections	0.3198
Weighted residual factors for all reflections included in the refinement	0.3221
Goodness-of-fit parameter for all reflections included in the refinement	1.607
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7127103.cif
257256	2020-10-06	cif/ Updating files of 7127102, 7127103 Original log message: Adding full bibliography for 7127102--7127103.cif.	7127103.cif
255500	2020-08-21	cif/ Adding structures of 7127102, 7127103 via cif-deposit CGI script.	7127103.cif