Crystallography Open Database

Information card for entry 2018821

2018820 << 2018821 >> 2018822

Preview

Coordinates	2018821.cif
Structure factors	2018821.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	(±)-<i>exo</i>,<i>anti</i>-(1<i>RS</i>,2<i>SR</i>,5<i>SR</i>)-8-Benzyl-2- [(<i>RS</i>)-(4-bromophenyl)(hydroxy)methyl]-8-azabicyclo[3.2.1]octan-3-one
Formula	C21 H22 Br N O2
Calculated formula	C21 H22 Br N O2
SMILES	[C@H]12[C@H](C(=O)C[C@H](CC1)N2Cc1ccccc1)[C@H](c1ccc(cc1)Br)O.[C@@H]12[C@@H](C(=O)C[C@@H](CC1)N2Cc1ccccc1)[C@@H](c1ccc(cc1)Br)O
Title of publication	Relative configuration, absolute configuration and absolute structure of three isomeric 8-benzyl-2-[(4-bromophenyl)(hydroxy)methyl]-8-azabicyclo[3.2.1]octan-3-ones
Authors of publication	Brzezinski, Krzysztof; Lazny, Ryszard; Nodzewska, Aneta; Sidorowicz, Katarzyna
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	3
Pages of publication	303 - 306
a	9.0968 ± 0.0004 Å
b	32.068 ± 0.0018 Å
c	6.1711 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1800.21 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0365
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
301798 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure.	2018821.cif 2018821.hkl
180857	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 2/01/88.	2018821.cif 2018821.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.	2018821.cif 2018821.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2018821.cif 2018821.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2018821.cif 2018821.hkl
78768	2013-04-02	cif/ Adding structures of 2018819, 2018820, 2018821 via cif-deposit CGI script.	2018821.cif