Crystallography Open Database

Information card for entry 1565522

Preview

Coordinates	1565522.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	At2911_Re_016_B3_B4
Formula	C19 H22 O7
Calculated formula	C19 H22 O7
SMILES	Oc1c2C(=O)[C@@]3(O)CC[C@]4(O)CC(=C[C@@H](O)[C@@H]4[C@]3(O)[C@@H](O)c2ccc1)C
Title of publication	Antimicrobial and Cytotoxic Angucyclic Quinones from <i>Actinomadura miaoliensis</i>.
Authors of publication	Saepua, Siriporn; Kornsakulkarn, Jittra; Choowong, Wilunda; Suriyachadkun, Chanwit; Boonlarppradab, Chollaratt; Thongpanchang, Chawanee
Journal of publication	Journal of natural products
Year of publication	2021
Journal volume	84
Journal issue	11
Pages of publication	2775 - 2785
a	9.6584 ± 0.0008 Å
b	8.5478 ± 0.0007 Å
c	9.765 ± 0.0007 Å
α	90°
β	96.202 ± 0.003°
γ	90°
Cell volume	801.46 ± 0.11 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	0.0275
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0712
Weighted residual factors for all reflections included in the refinement	0.0718
Goodness-of-fit parameter for all reflections included in the refinement	0.937
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271100 (current)	2021-12-04	cif/ Adding structures of 1565522 via cif-deposit CGI script.	1565522.cif