Crystallography Open Database

Information card for entry 7112734

Preview

Coordinates	7112734.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H26 N2 O4
Calculated formula	C19 H26 N2 O4
SMILES	O1[C@](C(=O)N[C@@H](C(C)(C)C)C(=O)NC)(Cc2ccccc2)CCC1=O
Title of publication	HIV-1 protease inhibitors with a tertiary alcohol containing transition-state mimic and various P2 and P1′ substituents
Authors of publication	Öhrngren, Per; Wu, Xiongyu; Persson, Magnus; Ekegren, Jenny K.; Wallberg, Hans; Vrang, Lotta; Rosenquist, Åsa; Samuelsson, Bertil; Unge, Torsten; Larhed, Mats
Journal of publication	MedChemComm
Year of publication	2011
Journal volume	2
Journal issue	8
Pages of publication	701
a	9.8793 ± 0.0001 Å
b	11.1873 ± 0.0002 Å
c	17.448 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1928.4 ± 0.06 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 ± 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	0.0639
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1314
Weighted residual factors for all reflections included in the refinement	0.1451
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	No

Version history

Revision	Date	Message	Files
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7112734.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7112734.cif
111974	2014-04-28	cif/ Adding structures of 7112734 via cif-deposit CGI script.	7112734.cif