Crystallography Open Database

Information card for entry 2003296

2003295 << 2003296 >> 2003297

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Coordinates	2003296.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(5R,6S,7R,9R,13S,14R)-7-Chloro-7-cyano-4,5-epoxy-3,6-dimethoxy-N-methyl- 6,14-ethenoisomorphinane
Formula	C22 H23 Cl N2 O3
Calculated formula	C22 H23 Cl N2 O3
SMILES	Cl[C@@]1([C@]2([C@@H]3Oc4c(ccc5C[C@@H]6[C@@](C1)([C@]3(c45)CCN6C)C=C2)OC)OC)C#N
Title of publication	Diels–Alder Products of the Alkaloid ({-})-Thebaine with α-Chloroacrylnitrile and 1-Methoxy-1,3-cyclohexadiene with Tetracyanoethene
Authors of publication	Schollmeyer, D.; Keilhofer, D.; Pindur, U.
Journal of publication	Acta Crystallographica Section C
Year of publication	1995
Journal volume	51
Journal issue	3
Pages of publication	502 - 505
a	6.7639 ± 0.0002 Å
b	8.0105 ± 0.0001 Å
c	9.3111 ± 0.0001 Å
α	95.703 ± 0.001°
β	106.774 ± 0.001°
γ	92.499 ± 0.002°
Cell volume	479.254 ± 0.017 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for all reflections	0.1362
Weighted residual factors for significantly intense reflections	0.136
Goodness-of-fit parameter for all reflections	1.126
Goodness-of-fit parameter for significantly intense reflections	1.126
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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