Crystallography Open Database

Information card for entry 1503114

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Structure parameters

Formula	C58 H68 Br4 O7
Calculated formula	C58 H68 Br4 O7
SMILES	Brc1cc(C(=O)O[C@H]2CC[C@@]3([C@@H]4COc5c6ccc7[C@@]8(CC[C@H]9C([C@@H](OC(=O)c%10cc(Br)cc(Br)c%10)CC[C@@]9([C@@H]8COc7c6ccc5[C@@]4(CC[C@H]3C2(C)C)C)C)(C)C)C)C)cc(Br)c1.O1CCCC1
Title of publication	Synthetic access to bent polycycles by cation-pi cyclization.
Authors of publication	Shenvi, Ryan A.; Corey, E. J.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	15
Pages of publication	3548 - 3551
a	19.335 ± 0.002 Å
b	7.4272 ± 0.001 Å
c	20.267 ± 0.003 Å
α	90°
β	104.272 ± 0.002°
γ	90°
Cell volume	2820.6 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0924
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1317
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	1503114.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.	1503114.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503114.cif
37022	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503114 via cif-deposit CGI script.	1503114.cif