Crystallography Open Database

Information card for entry 1552648

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Structure parameters

Formula	C30 H38 O7
Calculated formula	C30 H38 O7
SMILES	O[C@]1([C@]23C[C@]4(C(=O)O[C@H]5[C@H]4[C@@H](O)C[C@@](O)([C@@H]4CC=C(C)[C@H]54)C)[C@@]([C@@H]3[C@H]3OC(=O)C(=C)[C@@H]3CC1)(C=C2)C)C
Title of publication	Monomeric and Dimeric Cytotoxic Guaianolide-Type Sesquiterpenoids from the Aerial Parts of Chrysanthemum indicum.
Authors of publication	Luo, Pan; Cheng, Yanfang; Yin, Zhiyong; Li, Chanjuan; Xu, Jun; Gu, Qiong
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	2
Pages of publication	349 - 357
a	9.74469 ± 0.00007 Å
b	11.28356 ± 0.00007 Å
c	11.95583 ± 0.00009 Å
α	90°
β	102.322 ± 0.0007°
γ	90°
Cell volume	1284.31 ± 0.016 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0332
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
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.	1552648.cif
222171	2019-11-04	cif/ Adding structures of 1552648 via cif-deposit CGI script.	1552648.cif