Crystallography Open Database

Information card for entry 1558447

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Structure parameters

Common name	Macropterin A
Formula	C40 H56 O5
Calculated formula	C40 H56 O5
SMILES	C1CCC([C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC(=O)C1=C3C[C@@H]2[C@]34[C@]5(C[C@H]6[C@@H](CC[C@H]7C(CCC[C@]67C)(C)C)[C@@]3(C)O4)OC(=O)[C@H]1[C@H]2O5)(C)C
Title of publication	Pterolobirins A and B, Oxygen-Bridged Cassane Diterpenoid Dimers from the Fruits of Pterolobium macropterum
Authors of publication	Raksat, Achara; Aree, Thammarat; Pudhom, Khanitha
Journal of publication	Journal of Natural Products
Year of publication	2020
a	6.9234 ± 0.0002 Å
b	12.1772 ± 0.0003 Å
c	41.1985 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3473.35 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0435
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	1558447.cif
253575	2020-07-01	cif/ Adding structures of 1558447 via cif-deposit CGI script.	1558447.cif