Crystallography Open Database

Information card for entry 1100188

Preview

Coordinates	1100188.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	rac-1,5,7-Trimethyl-7-(1'-oxa-3'-azacyclopenta(b)naphthalen-2'-yl)-3-azabicyclo(3.3.1)nonan-2-one
Formula	C22 H24 N2 O2
Calculated formula	C22 H24 N2 O2
SMILES	[C@]12(C[C@](C[C@](C1)(C)c1nc3cc4ccccc4cc3o1)(C)CNC2=O)C.[C@@]12(C[C@@](C[C@@](C1)(C)c1nc3cc4ccccc4cc3o1)(C)CNC2=O)C
Title of publication	Synthesis of Enantiomerically Pure 1,5,7-Trimethyl-3-azabicyclo[3.3.1]nonan-2-ones as Chiral Host Compounds for Enantioselective Photochemical Reactions in Solution
Authors of publication	Bach, Thorsten; Bergmann, Hermann; Grosch, Benjamin; Harms, Klaus; Herdtweck, Eberhardt
Journal of publication	Synthesis
Year of publication	2001
Journal volume	2001
Journal issue	9
Pages of publication	1395 - 1405
a	11.372 ± 0.002 Å
b	14.9124 ± 0.0013 Å
c	11.545 ± 0.003 Å
α	90°
β	111.665 ± 0.019°
γ	90°
Cell volume	1819.54 Å³
Ambient diffraction temperature	223 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 significantly intense reflections	6.49
Weighted residual factors for significantly intense reflections	6.49
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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