Crystallography Open Database

Information card for entry 1504231

Preview

Coordinates	1504231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H37 Cl N2 O4 S
Calculated formula	C26 H37 Cl N2 O4 S
SMILES	S1(=O)(=O)N([C@H]2[C@]3(C1)CC[C@H](C2)C3(C)C)C(=O)[C@]12[NH2+][C@H](c3c1cc(c(c3)C)C)C=C2.[Cl-].OC(C)C
Title of publication	Conformational effects in diastereoselective aryne Diels-Alder reactions: synthesis of benzo-fused [2.2.1] heterobicycles.
Authors of publication	Webster, Robert; Lautens, Mark
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	20
Pages of publication	4688 - 4691
a	7.144 ± 0.0003 Å
b	11.902 ± 0.0002 Å
c	30.0352 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2553.83 ± 0.15 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0703
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1098
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	1504231.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504231.cif
39522	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504231 via cif-deposit CGI script.	1504231.cif