Crystallography Open Database

Information card for entry 1545110

Preview

Coordinates	1545110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H29 N2 O4 S
Calculated formula	C27 H29 N2 O4 S
SMILES	[C@@H]12Cc3cn(c4cccc(c34)C1=C[C@@H]1CN2S(=O)(=O)c2c(C1)cc(cc2)C)C(=O)OC(C)(C)C.[C@H]12Cc3cn(c4cccc(c34)C1=C[C@H]1CN2S(=O)(=O)c2c(C1)cc(cc2)C)C(=O)OC(C)(C)C
Title of publication	Total Syntheses of (-)-Hibiscone C and Lysergine: A Cyclization/Fragmentation Strategy.
Authors of publication	Lu, Yandong; Yuan, Haosen; Zhou, Shijie; Luo, Tuoping
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	3
Pages of publication	620 - 623
a	9.7966 ± 0.0006 Å
b	10.1428 ± 0.0007 Å
c	13.7518 ± 0.001 Å
α	106.645 ± 0.006°
β	99.595 ± 0.006°
γ	109.141 ± 0.006°
Cell volume	1184.44 ± 0.17 Å³
Cell temperature	180.01 ± 0.1 K
Ambient diffraction temperature	180.01 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1056
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.1773
Weighted residual factors for all reflections included in the refinement	0.2132
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
191388 (current)	2017-02-04	cif/ Updating files of 1545110 Original log message: Adding full bibliography for 1545110.cif.	1545110.cif
190793	2017-01-21	cif/ Adding structures of 1545110 via cif-deposit CGI script.	1545110.cif