Crystallography Open Database

Information card for entry 1504223

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Structure parameters

Formula	C20 H28 N2 O5 S
Calculated formula	C20 H28 N2 O5 S
SMILES	S1(=O)(=O)N([C@H]2[C@]3(C1)CC[C@H](C2)C3(C)C)C(=O)c1n(ccc1)C(=O)OC(C)(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	11.9221 ± 0.0004 Å
b	10.8903 ± 0.0006 Å
c	16.4113 ± 0.0008 Å
α	90°
β	105.351 ± 0.003°
γ	90°
Cell volume	2054.74 ± 0.17 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.103
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1379
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504223.cif
176729	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.	1504223.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504223.cif
39514	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504223 via cif-deposit CGI script.	1504223.cif