Crystallography Open Database

Information card for entry 2005030

2005029 << 2005030 >> 2005031

Preview

Coordinates	2005030.cif
Original IUCr paper	HTML

Structure parameters

Formula	C14 H23 N O3
Calculated formula	C14 H23 N O3
SMILES	C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)[C@]1(C)ON=C(C1)C.C[C@H]1CC[C@@H]([C@H](C1)OC(=O)C)[C@@]1(C)ON=C(C1)C
Title of publication	A Key Intermediate in the Synthesis of (+)-Hernandulcin
Authors of publication	Zukerman-Schpector, J.; Caracelli, I.; de Oliveira, S. Ma.; Faria de Medeiros, E.; Brocksom, T. J.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	6
Pages of publication	1579 - 1581
a	10.538 ± 0.001 Å
b	8.895 ± 0.001 Å
c	16.031 ± 0.001 Å
α	90°
β	102.742 ± 0.009°
γ	90°
Cell volume	1465.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1881
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for all reflections	0.1715
Weighted residual factors for significantly intense reflections	0.1048
Goodness-of-fit parameter for all reflections	1.127
Goodness-of-fit parameter for significantly intense reflections	1.154
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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