Crystallography Open Database

Information card for entry 1504225

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Structure parameters

Formula	C21 H23 N O4 S
Calculated formula	C21 H23 N O4 S
SMILES	S1(=O)(=O)N(C(=O)[C@]23O[C@H](c4ccccc24)C=C3)[C@H]2[C@]3(C1)CC[C@H](C2)C3(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	7.8477 ± 0.0004 Å
b	11.5372 ± 0.0005 Å
c	10.5434 ± 0.0005 Å
α	90°
β	108.089 ± 0.003°
γ	90°
Cell volume	907.42 ± 0.08 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	0.0905
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1286
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
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.	1504225.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.	1504225.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504225.cif
39516	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504225 via cif-deposit CGI script.	1504225.cif