Crystallography Open Database

Information card for entry 1518462

Preview

Coordinates	1518462.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 Br N2 O3 S
Calculated formula	C21 H21 Br N2 O3 S
SMILES	Brc1ccc(S(=O)(=O)N2C[C@@]3(O[C@@H](N=C3)c3ccccc3)[C@H](C2)C(=C)C)cc1.Brc1ccc(S(=O)(=O)N2C[C@]3(O[C@H](N=C3)c3ccccc3)[C@@H](C2)C(=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	24.0183 ± 0.0013 Å
b	11.2598 ± 0.0006 Å
c	7.4174 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2005.97 ± 0.19 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for all reflections included in the refinement	0.097
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
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.	1518462.cif
130830	2015-02-04	cif/ Updating files of 1518462, 1518463 Original log message: Adding full bibliography for 1518462--1518463.cif.	1518462.cif
128988	2014-12-21	cif/ Adding structures of 1518462, 1518463 via cif-deposit CGI script.	1518462.cif