Crystallography Open Database

Information card for entry 2200648

2200647 << 2200648 >> 2200649

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Structure parameters

Common name	Rearranged taxoid
Chemical name	10,13-Deacetyl abeo-baccatin IV
Formula	C28 H40 O12
Calculated formula	C28 H40 O12
SMILES	[C@]12([C@@H]([C@H]3[C@@]4([C@H](C[C@H]([C@@]3([C@@H]([C@H](C1=C([C@@H](C2)O)C)O)OC(=O)C)C)OC(=O)C)OC4)OC(=O)C)OC(=O)C)C(C)(C)O
Title of publication	A taxane diterpenoid from the needles of <i>Taxus wallichiana</i>
Authors of publication	Chattopadhyay, Sunil K.; Sharon, Ashoke; Yadav, Umesh; Srivastava, Sachin; Mehta, Vijay K.; Maulik, Prakas R.
Journal of publication	Acta Crystallographica Section E
Year of publication	2001
Journal volume	57
Journal issue	12
Pages of publication	o1158 - o1160
a	8.957 ± 0.001 Å
b	9.667 ± 0.001 Å
c	9.827 ± 0.001 Å
α	110.1 ± 0.01°
β	92.42 ± 0.01°
γ	110.39 ± 0.01°
Cell volume	736.21 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.038
Weighted residual factors for all reflections included in the refinement	0.105
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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