Crystallography Open Database

Information card for entry 1503084

Preview

Coordinates	1503084.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H50 N2 O4
Calculated formula	C32 H50 N2 O4
SMILES	C1CC[C@@]23C(=O)C[C@H]4C[C@@H](C[C@H]([C@@]24CCCN13)O)C.C1CC[C@@]23C(=O)C[C@H]4C[C@@H](C[C@H]([C@@]24CCCN13)O)C
Title of publication	Total synthesis of (-)-8-deoxyserratinine via an efficient Helquist annulation and double N-alkylation reaction.
Authors of publication	Yang, Yu-Rong; Lai, Zeng-Wei; Shen, Liang; Huang, Jiu-Zhong; Wu, Xing-De; Yin, Jun-Lin; Wei, Kun
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	15
Pages of publication	3430 - 3433
a	8.2499 ± 0.0009 Å
b	8.2499 ± 0.0009 Å
c	42.596 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	2899.1 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.2421
Residual factor for significantly intense reflections	0.0703
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1577
Goodness-of-fit parameter for all reflections included in the refinement	0.914
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503084.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503084.cif
36999	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503084 via cif-deposit CGI script.	1503084.cif