Crystallography Open Database

Information card for entry 2018181

2018180 << 2018181 >> 2018182

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Structure parameters

Chemical name	(±)-3-<i>exo</i>,6-<i>exo</i>-dibromo-6-<i>endo</i>-nitro-5-<i>exo</i>- phenylbicyclo[2.2.1]heptan-2-<i>endo</i>-ol
Formula	C13 H13 Br2 N O3
Calculated formula	C13 H13 Br2 N O3
SMILES	[C@H]12[C@H]([C@@]([C@H]([C@@H]([C@H]1Br)O)C2)(N(=O)=O)Br)c1ccccc1.[C@@H]12[C@@H]([C@]([C@@H]([C@H]([C@@H]1Br)O)C2)(N(=O)=O)Br)c1ccccc1
Title of publication	Extensive hydrogen and halogen bonding, and absence of intramolecular hydrogen bonding between alcohol and nitro groups in a series of <i>endo</i>-nitronorbornanol compounds
Authors of publication	Lemmerer, Andreas; Michael, Joseph P.
Journal of publication	Acta Crystallographica Section C
Year of publication	2011
Journal volume	67
Journal issue	8
Pages of publication	o288 - o293
a	15.945 ± 0.002 Å
b	6.7578 ± 0.001 Å
c	13.194 ± 0.002 Å
α	90°
β	107.655 ± 0.009°
γ	90°
Cell volume	1354.7 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.029
Residual factor for significantly intense reflections	0.0222
Weighted residual factors for significantly intense reflections	0.0508
Weighted residual factors for all reflections included in the refinement	0.0523
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180850 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/81.	2018181.cif 2018181.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2018181.cif 2018181.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018181.cif 2018181.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2018181.cif 2018181.hkl
27511	2011-10-06	hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals.	2018181.cif 2018181.hkl
26995	2011-09-29	../uploads/cif-deposit/cod/cif Adding structures of 2018180, 2018181, 2018182, 2018183, 2018184 via cif-deposit CGI script.	2018181.cif