Crystallography Open Database

Information card for entry 1557314

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Structure parameters

Formula	C33 H40 O4
Calculated formula	C33 H40 O4
SMILES	O=C(c1ccccc1)C1=C2O[C@]3([C@H]4[C@]2(C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C)C([C@H](C4)CC3)(C)C)C
Title of publication	Congenetic hybrids derived from dearomatized isoprenylated acylphloroglucinol with opposite effects on Ca<sub>v</sub>3.1 low voltage-gated Ca<sup>2+</sup> channel.
Authors of publication	Ye, Yan-Song; Li, Wen-Yan; Du, Shu-Zong; Yang, Jian; Nian, Yin; Xu, Gang
Journal of publication	Journal of medicinal chemistry
Year of publication	2020
a	9.4737 ± 0.0002 Å
b	15.6173 ± 0.0003 Å
c	18.4421 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2728.58 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0291
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0754
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1557314.cif
248139	2020-02-14	cif/ Adding structures of 1557314 via cif-deposit CGI script.	1557314.cif