Crystallography Open Database

Information card for entry 4125115

Preview

Coordinates	4125115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 N2 O3
Calculated formula	C23 H24 N2 O3
SMILES	O=C1N2[C@H]3[C@@](c4[nH]c5c(cccc5)c4CC2)(C[C@@H]1[C@@H]1C3=CCCC1)C(=O)OC
Title of publication	Synthesis of a Potent Vinblastine: Rationally Designed Added Benign Complexity.
Authors of publication	Allemann, Oliver; Brutsch, Manuela; Lukesh, 3rd, John C; Brody, Daniel M.; Boger, Dale L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	27
Pages of publication	8376 - 8379
a	7.9683 ± 0.0002 Å
b	10.4097 ± 0.0003 Å
c	22.0972 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1832.91 ± 0.1 Å³
Cell temperature	185 K
Ambient diffraction temperature	185 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	0.0469
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0863
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
187903 (current)	2016-11-06	cif/ Updating files of 4125115 Original log message: Adding full bibliography for 4125115.cif.	4125115.cif
184128	2016-07-02	cif/ Adding structures of 4125115 via cif-deposit CGI script.	4125115.cif