Crystallography Open Database

Information card for entry 2202256

2202255 << 2202256 >> 2202257

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Structure parameters

Common name	Mersinine A
Chemical name	(5R,5aR,7aR,11aR,13aR)-5,5a,6,7,12,13-Hexahydro-5-hydroxy-4H,10H-1,3,- benzodioxolo[4,5-κ]pyrrolo[3,2,1-mn][1,8]phenanthroline-4,5,7a(10aH)- tricarboxylic acid trimethyl ester
Formula	C25 H28 N2 O9
Calculated formula	C25 H28 N2 O9
SMILES	O(C)C(=O)N1[C@](O)(C(=O)OC)[C@H]2[C@@]3(c4c1c1OCOc1cc4)CCN1CC=C[C@]([C@@H]31)(C(=O)OC)CC2
Title of publication	Mersinine A from <i>Kopsia fruticosa</i>
Authors of publication	Subramaniam, G.; Kam, Toh Seok; Ng, Seik Weng
Journal of publication	Acta Crystallographica Section E
Year of publication	2003
Journal volume	59
Journal issue	4
Pages of publication	o555 - o557
a	29.005 ± 0.002 Å
b	8.543 ± 0.0006 Å
c	9.3081 ± 0.0007 Å
α	90°
β	96.163 ± 0.001°
γ	90°
Cell volume	2293.1 ± 0.3 Å³
Cell temperature	168 ± 2 K
Ambient diffraction temperature	168 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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