Crystallography Open Database

Information card for entry 7216958

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Coordinates	7216958.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H41 N O4 S2
Calculated formula	C33 H41 N O4 S2
SMILES	S1Cc2cc(cc(Cc3cc(cc(c3OC)CSCc3cc(N(=O)=O)cc(C1)c3)C(C)(C)C)c2OC)C(C)(C)C
Title of publication	Preparation and structural properties of dithia[3.3.1]metacyclophanes
Authors of publication	Moriguchi, Tetsuji; Inoue, Megumi; Yasutake, Mikio; Sinmyozu, Teruo; Sakata, Kazunori; Tsuge, Akihiko
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2001
Journal issue	11
Pages of publication	2084
a	12.9636 ± 0.0005 Å
b	12.7351 ± 0.0004 Å
c	19.3901 ± 0.0007 Å
α	90°
β	104.053 ± 0.0008°
γ	90°
Cell volume	3105.36 ± 0.19 Å³
Cell temperature	93.2 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 significantly intense reflections	0.0314
Weighted residual factors for all reflections included in the refinement	0.0401
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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