Crystallography Open Database

Information card for entry 1513230

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Structure parameters

Formula	C33 H33 N O2 Si
Calculated formula	C33 H33 N O2 Si
SMILES	[Si](O[C@H]1C(=O)N(CC21CCCCC2)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Silylation-Based Kinetic Resolution of α-Hydroxy Lactones and Lactams.
Authors of publication	Clark, Robert W.; Deaton, T. Maxwell; Zhang, Yan; Moore, Maggie I.; Wiskur, Sheryl L.
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	24
Pages of publication	6132 - 6135
a	7.9327 ± 0.0014 Å
b	11.455 ± 0.002 Å
c	14.741 ± 0.003 Å
α	90°
β	91.991 ± 0.004°
γ	90°
Cell volume	1338.7 ± 0.4 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	0.0598
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513230.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513230.cif
92093	2014-01-12	cif/ Adding structures of 1513230 via cif-deposit CGI script.	1513230.cif