Crystallography Open Database

Information card for entry 1503205

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Structure parameters

Formula	C20 H25 Br2 N O4
Calculated formula	C20 H25 Br2 N O4
SMILES	Br[C@@]12[C@@]3(C(=O)N([C@]45[C@H]2[C@]2([C@@]4(O[C@@H]3[C@@H]2Br)COC5)C)CC)[C@H](CC1=O)C(C)C
Title of publication	Tetraquinanes via [4 + 4] photocycloaddition/transannular ring closure.
Authors of publication	Chen, Peiling; Carroll, Patrick J.; Sieburth, Scott McN
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	20
Pages of publication	4510 - 4512
a	6.6549 ± 0.0005 Å
b	13.8696 ± 0.0011 Å
c	21.4953 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1984 ± 0.3 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	5
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	0.0462
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	0.71069 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.	1503205.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.	1503205.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503205.cif
37090	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503205 via cif-deposit CGI script.	1503205.cif