Crystallography Open Database

Information card for entry 1505983

Preview

Coordinates	1505983.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 F3 N O5 S
Calculated formula	C19 H22 F3 N O5 S
SMILES	O=C(N1CCc2c1c(ccc2)C1=C(CCC1)OS(=O)(=O)C(F)(F)F)OC(C)(C)C
Title of publication	A new modular indole synthesis. Construction of the highly strained CDEF parent tetracycle of nodulisporic acids A and B.
Authors of publication	Smith, 3rd, Amos B; Kürti, Laszló; Davulcu, Akin H.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	10
Pages of publication	2167 - 2170
a	8.1823 ± 0.0008 Å
b	10.251 ± 0.001 Å
c	12.702 ± 0.0013 Å
α	91.707 ± 0.002°
β	105.15 ± 0.003°
γ	101.572 ± 0.003°
Cell volume	1003.66 ± 0.17 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0783
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1845
Weighted residual factors for all reflections included in the refinement	0.2016
Goodness-of-fit parameter for all reflections included in the refinement	1.131
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1505983.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505983.cif
47902	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505983 via cif-deposit CGI script.	1505983.cif