Crystallography Open Database

Information card for entry 2242403

Preview

Coordinates	2242403.cif
Structure factors	2242403.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(1<i>R</i>,2<i>S</i>,5<i>R</i>)-5-Methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl 2-(4-methoxyphenyl)-2,5-dihydro-1<i>H</i>-pyrrole-1-carboxylate
Formula	C28 H34 N2 O5
Calculated formula	C28 H34 N2 O5
SMILES	N1([C@H](C=CC1)c1ccc(OC)cc1)C(=O)O[C@H]1[C@@H](CC[C@H](C1)C)C(C)(C)c1ccc(N(=O)=O)cc1
Title of publication	(1<i>R</i>,2<i>S</i>,5<i>R</i>)-5-Methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl 2-(4-methoxyphenyl)-2,5-dihydro-1<i>H</i>-pyrrole-1-carboxylate: crystal structure and Hirshfeld analysis
Authors of publication	Zukerman-Schpector, Julio; Soto-Monsalve, Monica; De Almeida Santos, Regina H.; Machado, Angelo H. L.; Correia, Carlos Roque D.; Jotani, Mukesh M.; Tiekink, Edward R. T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	3
Pages of publication	414 - 418
a	10.3142 ± 0.001 Å
b	6.1114 ± 0.0008 Å
c	20.844 ± 0.003 Å
α	90°
β	92.83 ± 0.01°
γ	90°
Cell volume	1312.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1094
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1263
Weighted residual factors for all reflections included in the refinement	0.1437
Goodness-of-fit parameter for all reflections included in the refinement	0.979
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
206719 (current)	2018-03-01	cif/ hkl/ Adding structures of 2242403 via cif-deposit CGI script.	2242403.cif 2242403.hkl