Crystallography Open Database

Information card for entry 2012190

2012189 << 2012190 >> 2012191

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Structure parameters

Common name	N-benzyl-cis-4-aza-1-decalinol p-bromobenzoate
Chemical name	N-benzyl-cis-4-aza-1-decalinyl p-bromobenzoate
Formula	C23 H26 Br N O2
Calculated formula	C23 H26 Br N O2
SMILES	Brc1ccc(C(=O)O[C@H]2CCN([C@@H]3[C@H]2CCCC3)Cc2ccccc2)cc1.Brc1ccc(C(=O)O[C@@H]2CCN([C@H]3[C@@H]2CCCC3)Cc2ccccc2)cc1
Title of publication	π-Facial selectivities of diastereotopic ketones: <i>p</i>-bromobenzoates of 4-hetero-1-decalinols
Authors of publication	Parvez, Masood; Yadav, Veejendra K.; Balamurugan, Rengarajan
Journal of publication	Acta Crystallographica Section C
Year of publication	2001
Journal volume	57
Journal issue	9
Pages of publication	1084 - 1088
a	11.914 ± 0.003 Å
b	13.144 ± 0.003 Å
c	6.922 ± 0.002 Å
α	96.06 ± 0.02°
β	106.22 ± 0.02°
γ	100.42 ± 0.03°
Cell volume	1009.6 ± 0.5 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.207
Residual factor for significantly intense reflections	0.04
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections included in the refinement	0.95
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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