Crystallography Open Database

Information card for entry 4025311

Preview

Coordinates	4025311.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H46 Cl2 N6 O7
Calculated formula	C41.985 H46 Cl2 N5.9975 O6.9975
Title of publication	Practical Synthesis of a Cathepsin S Inhibitor: Route Identification, Purification Strategies, and Serendipitous Discovery of a Crystalline Salt Form
Authors of publication	Xiaohu Deng; Jimmy T. Liang; Matthew Peterson; Raymond Rynberg; Eugene Cheung; Neelakandha S. Mani
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	1940 - 1947
a	9.1456 ± 0.0003 Å
b	23.7838 ± 0.0008 Å
c	18.5154 ± 0.0006 Å
α	90°
β	97.523 ± 0.002°
γ	90°
Cell volume	3992.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0883
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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