Crystallography Open Database

Information card for entry 2018781

2018780 << 2018781 >> 2018782

Preview

Coordinates	2018781.cif
Structure factors	2018781.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Common name	telaprevir
Chemical name	(1<i>S</i>,3a<i>R</i>,6a<i>S</i>)-2-((2<i>S</i>)-2-{[(2<i>S</i>)-2-Cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino}-3,3-dimethylbutanoyl)-<i>N</i>-[(3<i>S</i>)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1<i>H</i>-cyclopenta[<i>c</i>]pyrrole-1-carboxamide
Formula	C36 H53 N7 O6
Calculated formula	C36 H53 N7 O6
SMILES	CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C1CCCCC1)NC(=O)c1nccnc1
Title of publication	Telaprevir: helical chains based on three-point hydrogen-bond connections
Authors of publication	Gelbrich, Thomas; Kahlenberg, Volker; Langes, Christoph; Griesser, Ulrich J.
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	2
Pages of publication	179 - 182
a	10.4235 ± 0.0002 Å
b	19.1651 ± 0.0002 Å
c	37.2907 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	7449.47 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1192
Weighted residual factors for all reflections included in the refinement	0.1214
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301798 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure.	2018781.cif 2018781.hkl
180856	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/87.	2018781.cif 2018781.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2018781.cif 2018781.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2018781.cif 2018781.hkl
75609	2013-03-10	hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files.	2018781.cif 2018781.hkl
75309	2013-03-09	cif/ Adding structures of 2018781 via cif-deposit CGI script.	2018781.cif