Crystallography Open Database

Information card for entry 1542383

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Structure parameters

Formula	C62 H71 Cl3 O8
Calculated formula	C62 H71 Cl3 O8
SMILES	ClC(Cl)Cl.O1c2c(c(O)c(c(O)c2C(=O)C[C@H]1c1ccccc1)[C@H](c1c(O)c(c2O[C@]3([C@@H](CCC(=C)[C@@H]4[C@@H](CC3)C(C4)(C)C)[C@H]3[C@H]4[C@@](Oc1c23)(C)CC[C@@H]1[C@@H](C(=C)CC4)CC1(C)C)C)C=O)c1ccccc1)C
Title of publication	Guajavadimer A, a Dimeric Caryophyllene-Derived Meroterpenoid with a New Carbon Skeleton from the Leaves of Psidium guajava.
Authors of publication	Li, Chuang-Jun; Ma, Jie; Sun, Hua; Zhang, Dan; Zhang, Dong-Ming
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	2
Pages of publication	168 - 171
a	10.3434 ± 0.0004 Å
b	17.047 ± 0.0008 Å
c	30.5673 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	5389.7 ± 0.4 Å³
Cell temperature	100.9 K
Ambient diffraction temperature	100.9 K
Number of distinct elements	4
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	0.0512
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.1314
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1542383.cif
175743	2016-02-04	cif/ Adding structures of 1542383 via cif-deposit CGI script.	1542383.cif