Crystallography Open Database

Information card for entry 1557602

Preview

Coordinates	1557602.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-p-Chlorophenyl-5,8-methano-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzoxazine
Formula	C21 H20 Cl N O
Calculated formula	C21 H20 Cl N O
SMILES	Clc1ccc(C2=N[C@H]3[C@@H](CO2)[C@H]2[C@@H](C[C@@H]3C2)c2ccccc2)cc1.Clc1ccc(C2=N[C@@H]3[C@H](CO2)[C@@H]2[C@H](C[C@H]3C2)c2ccccc2)cc1
Title of publication	Regioselective Synthesis of 3-endo-Hydroxymethyl-5-exo-phenylbicyclo[2.2.1]heptan-2-endo-amine and its Transformation into Saturated or Partially Saturated Di-endo-fused Heterocycles
Authors of publication	Stajer, Geza; Virag, Miklos; Szabo, Angela E.; Bernath, Gabor; Sohar, Pal; Sillanpaa, Reijo
Journal of publication	Acta Chemica Scandinavica
Year of publication	1996
Journal volume	50
Pages of publication	922 - 930
a	9.884 ± 0.001 Å
b	13.581 ± 0.002 Å
c	6.43 ± 0.001 Å
α	96.99 ± 0.01°
β	101.24 ± 0.01°
γ	88.38 ± 0.01°
Cell volume	840.3 ± 0.2 Å³
Ambient diffraction temperature	293 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 significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.079
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
249352 (current)	2020-03-13	cif/ Adding structures of 1557602 via cif-deposit CGI script.	1557602.cif