Crystallography Open Database

Information card for entry 4036004

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Structure parameters

Formula	C48 H54 O9 S3
Calculated formula	C48 H54 O9 S3
SMILES	C1(=O)CCSCc2c(c3c(c(c2CC)CSCCC(=O)Oc2cc4Cc5c(cc(c(c5)OC)O1)Cc1c(Cc4cc2OC)cc(c(c1)OC)OC(=O)CCSC3)CC)CC
Title of publication	Building Covalent Molecular Capsules by Thiol-Michael Addition Click Reaction.
Authors of publication	Perretti, Marcelle D.; Pérez-Márquez, Lidia A; García-Rodríguez, Raúl; Carrillo, Romen
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	2
Pages of publication	840 - 850
a	11.9497 ± 0.0011 Å
b	12.5259 ± 0.0011 Å
c	18.539 ± 0.002 Å
α	85.427 ± 0.009°
β	86.549 ± 0.009°
γ	62.251 ± 0.009°
Cell volume	2447.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1417
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1428
Goodness-of-fit parameter for all reflections included in the refinement	0.963
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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