Crystallography Open Database

Information card for entry 7130937

Preview

Coordinates	7130937.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	SMTP-7D
Chemical name	(S)-2,5-bis((2R,3S)-2-((E)-4,8-dimethylnona-3,7-dien-1-yl)-3,5-dihydroxy-2-methyl-7-oxo-3,4,7,9-tetrahydropyrano[2,3-e]isoindol-8(2H)-yl)pentanoic acid
Formula	C51 H68 N2 O10
Calculated formula	C51 H68 N2 O10
SMILES	O[C@@H]1[C@](Oc2c(C1)c(O)cc1c2CN(C1=O)[C@@H](C(=O)O)CCCN1C(=O)c2c(C1)c1O[C@]([C@@H](O)Cc1c(O)c2)(C)CC/C=C(C)/CCC=C(C)C)(CC/C=C(/CCC=C(C)C)C)C
Title of publication	Absolute configuration determination of SMTP-7 via microcrystal electron diffraction (MicroED)
Authors of publication	Wang, Bo; Lin, Yiqing
Journal of publication	Chemical Communications
Year of publication	2022
a	11.238 ± 0.002 Å
b	13.188 ± 0.003 Å
c	30.929 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	4583.9 ± 1.6 Å³
Cell temperature	80.15 K
Ambient diffraction temperature	80.15 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	0.188
Residual factor for significantly intense reflections	0.1454
Weighted residual factors for significantly intense reflections	0.3458
Weighted residual factors for all reflections included in the refinement	0.3675
Goodness-of-fit parameter for all reflections included in the refinement	1.206
Diffraction radiation probe	electron
Diffraction radiation wavelength	0.02501 Å
Diffraction radiation type	electron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278864 (current)	2022-10-29	cif/ Adding structures of 7130936, 7130937 via cif-deposit CGI script.	7130937.cif