Crystallography Open Database

Information card for entry 1571303

Preview

Coordinates	1571303.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 O3
Calculated formula	C15 H16 O3
SMILES	O1C(=O)C(=C)[C@@H]2C[C@]31C(=C(CC2)C)C(=O)C=C3C.O1[C@]23C(=CC(=O)C3=C(CC[C@@H](C(=C)C1=O)C2)C)C
Title of publication	Hypocretenolides: collective total syntheses and activities toward metastatic colon cancer.
Authors of publication	Chen, Bolin; Zhang, Xijing; Yang, Yufen; Xu, Dongdong; Wu, Qianwei; Wang, Shibo; Bao, Shiqi; Zhang, Xuemei; Ding, Yahui; Wang, Liang; Chen, Yue
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	17
Pages of publication	6397 - 6401
a	22.3154 ± 0.0002 Å
b	9.7484 ± 0.0001 Å
c	11.297 ± 0.0001 Å
α	90°
β	92.656 ± 0.001°
γ	90°
Cell volume	2454.9 ± 0.04 Å³
Cell temperature	99.99 ± 0.11 K
Ambient diffraction temperature	99.99 ± 0.11 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
299904 (current)	2025-06-02	cif/1: Fixing Z values and formulae	1571303.cif
291560	2024-05-05	cif/ Updating files of 1571303, 1571304 Original log message: Adding full bibliography for 1571303--1571304.cif.	1571303.cif
290697	2024-03-29	cif/ Adding structures of 1571303, 1571304 via cif-deposit CGI script.	1571303.cif