Crystallography Open Database

Information card for entry 1546465

Preview

Coordinates	1546465.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 Br N O6
Calculated formula	C20 H20 Br N O6
SMILES	BrC1=C[C@@]2([C@H]3N(C(=O)OCc4ccccc4)[C@@H](C[C@H]3[C@H]1OC2=O)C(=O)O)CC
Title of publication	Divergent Asymmetric Total Synthesis of (+)-Vincadifformine, (-)-Quebrachamine, (+)-Aspidospermidine, (-)-Aspidospermine, (-)-Pyrifolidine, and Related Natural Products.
Authors of publication	Wang, Nengzhong; Du, Shuo; Li, Dong; Jiang, Xuefeng
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	12
Pages of publication	3167 - 3170
a	9.2873 ± 0.0004 Å
b	11.4628 ± 0.0004 Å
c	9.2961 ± 0.0004 Å
α	90°
β	98.91 ± 0.001°
γ	90°
Cell volume	977.71 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0331
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0705
Weighted residual factors for all reflections included in the refinement	0.0725
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
198405 (current)	2017-07-05	cif/ Adding structures of 1546465 via cif-deposit CGI script.	1546465.cif