Crystallography Open Database

Information card for entry 4023445

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Coordinates	4023445.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	circumdatin A
Formula	C22 H23 N3 O6
Calculated formula	C22 H19 N3 O6
Title of publication	Structure Revision of Circumdatins A and B, Benzodiazepine Alkaloids Produced by Marine Fungus Aspergillus ostianus, by X-ray Crystallography
Authors of publication	Ryuhei Ookura; Keijiro Kito; Takashi Ooi; Michio Namikoshi; Takenori Kusumi
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	4245 - 4247
a	9.1475 ± 0.0005 Å
b	24.817 ± 0.002 Å
c	9.313 ± 0.0006 Å
α	90°
β	105.812 ± 0.002°
γ	90°
Cell volume	2034.2 ± 0.2 Å³
Cell temperature	173.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.036
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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