Crystallography Open Database

Information card for entry 4036454

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Structure parameters

Formula	C10 H14 Br2 O3
Calculated formula	C10 H14 Br2 O3
SMILES	Br[C@]1(C)[C@@H]2COC[C@H]2[C@H](C(=O)O)C[C@H]1Br.Br[C@@]1(C)[C@H]2COC[C@@H]2[C@@H](C(=O)O)C[C@@H]1Br
Title of publication	Medium-Ring Effects on the Endo/Exo Selectivity of the Organocatalytic Intramolecular Diels-Alder Reaction.
Authors of publication	Hooper, Joel F.; James, Natalie C.; Bozkurt, Esra; Aviyente, Viktorya; White, Jonathan M.; Holland, Mareike C.; Gilmour, Ryan; Holmes, Andrew B.; Houk, K. N.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	24
Pages of publication	12058 - 12075
a	6.1597 ± 0.0012 Å
b	24.878 ± 0.005 Å
c	7.5576 ± 0.0015 Å
α	90°
β	111.066 ± 0.003°
γ	90°
Cell volume	1080.7 ± 0.4 Å³
Cell temperature	130 ± 0.2 K
Ambient diffraction temperature	130 ± 0.2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0726
Weighted residual factors for all reflections included in the refinement	0.0747
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4036454.cif
234714	2019-11-23	cif/ Adding structures of 4036454 via cif-deposit CGI script.	4036454.cif