Crystallography Open Database

Information card for entry 4032454

Preview

Coordinates	4032454.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H31 Cl2 N O5 Si
Calculated formula	C23 H31 Cl2 N O5 Si
SMILES	[C@@H]1(C=C[C@]23[C@H](C1)N(C[C@@H]2O)C(=O)c1c3cc2c(c1)OCO2)O[Si](C)(C)C(C)(C)C.C(Cl)Cl.[C@H]1(C=C[C@@]23[C@@H](C1)N(C[C@H]2O)C(=O)c1c3cc2c(c1)OCO2)O[Si](C)(C)C(C)(C)C.C(Cl)Cl
Title of publication	A Total Synthesis of (±)-3-O-Demethylmacronine through Rearrangement of a Precursor Embodying the Haemanthidine Alkaloid Framework.
Authors of publication	Ma, Xiang; Gao, Nadia; Banwell, Martin G.; Carr, Paul D.; Willis, Anthony C.
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	8
Pages of publication	4336 - 4341
a	6.2409 ± 0.00005 Å
b	50.3641 ± 0.0003 Å
c	8.2566 ± 0.00006 Å
α	90°
β	103.276 ± 0.0007°
γ	90°
Cell volume	2525.83 ± 0.03 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0528
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.1292
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
196015 (current)	2017-05-04	cif/ Adding structures of 4032454 via cif-deposit CGI script.	4032454.cif