Crystallography Open Database

Information card for entry 7241787

Preview

Coordinates	7241787.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H33 N5 O6
Calculated formula	C26 H33 N5 O6
SMILES	O=C1N([C@H](C(=O)Nc2c(C(=O)N([C@H](C(=O)Nc3c(C(=O)N[C@H]1C)cccc3)C)C)cccc2)C)C.OC
Title of publication	First total synthesis of versicotide A, B and C
Authors of publication	Posada, Laura; Davyt, Danilo; Serra, Gloria
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	71
Pages of publication	43653 - 43659
a	9.9455 ± 0.0003 Å
b	8.2022 ± 0.0003 Å
c	15.9136 ± 0.0006 Å
α	90°
β	93.461 ± 0.002°
γ	90°
Cell volume	1295.78 ± 0.08 Å³
Cell temperature	298.15 K
Ambient diffraction temperature	298.15 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 all reflections	0.0522
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
295835 (current)	2024-11-08	Corrected misspelt versions of the _atom_sites_solution_primary and _atom_sites_solution_secondary data names in entries 4517963, 7009550, 7213190, 7059783, 7241787, 7217107, 7703938.	7241787.cif
259808	2020-12-11	cif/ Adding structures of 7241787 via cif-deposit CGI script.	7241787.cif