Crystallography Open Database

Information card for entry 1518463

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Structure parameters

Formula	C21 H21 Br N2 O3 S
Calculated formula	C21 H21 Br N2 O3 S
SMILES	Brc1ccc(S(=O)(=O)N2C[C@H]3C([C@@H]4N=C(O[C@]34C2)c2ccccc2)(C)C)cc1.Brc1ccc(S(=O)(=O)N2C[C@@H]3C([C@H]4N=C(O[C@@]34C2)c2ccccc2)(C)C)cc1
Title of publication	Stereoselective preparation of spiro[4.4] cyclic compounds by the photochemical activation of oxazoles.
Authors of publication	Arai, Noriyoshi; Mizota, Moe; Ohkuma, Takeshi
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	1
Pages of publication	86 - 89
a	8.12 ± 0.0006 Å
b	11.101 ± 0.0008 Å
c	21.7055 ± 0.0013 Å
α	90°
β	94.955 ± 0.003°
γ	90°
Cell volume	1949.2 ± 0.2 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.1925
Goodness-of-fit parameter for all reflections included in the refinement	1.274
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518463.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.	1518463.cif
130830	2015-02-04	cif/ Updating files of 1518462, 1518463 Original log message: Adding full bibliography for 1518462--1518463.cif.	1518463.cif
128988	2014-12-21	cif/ Adding structures of 1518462, 1518463 via cif-deposit CGI script.	1518463.cif