Crystallography Open Database

Information card for entry 1508401

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Structure parameters

Formula	C23 H35 N O2 S
Calculated formula	C23 H35 N O2 S
SMILES	S(c1c(NC(=O)C2(CC(CC)CC)CCCCC2)cccc1)C(=O)C(C)C
Title of publication	Improved Synthesis and Crystal Structure of Dalcetrapib
Authors of publication	Laus, Gerhard; Kahlenberg, Volker; Richter, Frank; Nerdinger, Sven; Schottenberger, Herwig
Journal of publication	Crystals
Year of publication	2012
Journal volume	2
Journal issue	4
Pages of publication	1455 - 1459
a	10.7572 ± 0.0003 Å
b	9.7154 ± 0.0003 Å
c	20.5873 ± 0.0006 Å
α	90°
β	90.003 ± 0.003°
γ	90°
Cell volume	2151.59 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0582
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	0.934
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1508401.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1508401.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508401.cif
68983	2012-11-29	cif/ Adding structures of 1508401 via cif-deposit CGI script.	1508401.cif