Crystallography Open Database

Information card for entry 2238808

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Structure parameters

Chemical name	<i>tert</i>-Butyl 2-(6-{2-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl)acetate
Formula	C40 H47 F N2 O5
Calculated formula	C40 H47 F N2 O5
SMILES	O=C(OC(C)(C)C)C[C@@H]1C[C@H](CCn2c(C(C)C)c(c(c2c2ccc(cc2)F)c2ccccc2)C(=O)Nc2ccccc2)OC(O1)(C)C
Title of publication	<i>tert</i>-Butyl 2-(6-{2-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl)acetate
Authors of publication	Wu, Ya-Ming
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1621
a	13.439 ± 0.003 Å
b	15.636 ± 0.003 Å
c	18.644 ± 0.004 Å
α	90°
β	108.6 ± 0.03°
γ	90°
Cell volume	3713.1 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1243
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238808.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238808.cif
91227	2013-12-09	cif/ Adding structures of 2238808 via cif-deposit CGI script.	2238808.cif