Crystallography Open Database

Information card for entry 2103797

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Original IUCr paper	HTML

Structure parameters

Chemical name	trans-2-(alpha-Cumyl)cyclohexyl 2-(1,2-bis(benzyloxy)ethyl)-5-(tri-isopropylsily l)-2,3-dihydro-4H-4-pyridone-1-carboxylate
Formula	C47 H63 N O6 Si
Calculated formula	C47 H63 N O6 Si
SMILES	[Si](C(C)C)(C(C)C)(C(C)C)C1=CN([C@H](CC1=O)[C@H](OCc1ccccc1)C(=O)COCc1ccccc1)C(=O)O[C@H]1CCCC[C@@H]1C(C)(C)c1ccccc1.[Si](C(C)C)(C(C)C)(C(C)C)C1=CN([C@@H](CC1=O)[C@@H](OCc1ccccc1)C(=O)COCc1ccccc1)C(=O)O[C@@H]1CCCC[C@H]1C(C)(C)c1ccccc1
Title of publication	22 Space-group changes
Authors of publication	Clemente, Dore Augusto; Marzotto, Armando
Journal of publication	Acta Crystallographica Section B
Year of publication	2003
Journal volume	59
Journal issue	1
Pages of publication	43 - 50
a	33.99 ± 0.004 Å
b	9.5179 ± 0.0013 Å
c	29.467 ± 0.004 Å
α	90°
β	114.65 ± 0.03°
γ	90°
Cell volume	8664 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.2081
Goodness-of-fit parameter for all reflections included in the refinement	1.13
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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