Crystallography Open Database

Information card for entry 2023033

2023032 << 2023033 >> 2023034

Preview

Coordinates	2023033.cif
Original IUCr paper	HTML

Structure parameters

Common name	omadacycline dihydrate
Chemical name	(4<i>S</i>,4a<i>S</i>,5a<i>R</i>,12a<i>R</i>)-4,7-Bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4<i>H</i>-tetracene-2-carboxamide dihydrate
Formula	C29 H40 N4 O8.961
Calculated formula	C29 H40 N4 O8.96367
Title of publication	Omadacycline dihydrate, C<sub>29</sub>H<sub>40</sub>N<sub>4</sub>O<sub>7</sub>·2H<sub>2</sub>O, from X-ray powder diffraction data.
Authors of publication	Kaduk, James A.; Boaz, Nicholas C.; Gates-Rector, Stacy; Gindhart, Amy M.; Blanton, Thomas N.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 3
Pages of publication	292 - 295
a	24.3443 ± 0.00007 Å
b	24.3443 Å
c	14.55212 ± 0.00004 Å
α	90°
β	90°
γ	120°
Cell volume	7468.81 ± 0.03 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Weighted residual factors for significantly intense reflections	0.06233
Goodness-of-fit parameter for all reflections	1.47
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.45813 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291123 (current)	2024-04-06	cif/ Updating files of 2023033 Original log message: Adding full bibliography for 2023033.cif.	2023033.cif
289861	2024-02-17	cif/ Adding structures of 2023033 via cif-deposit CGI script.	2023033.cif