Crystallography Open Database

Information card for entry 4033499

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Structure parameters

Formula	C34 H45 N O6 S
Calculated formula	C34 H45 N O6 S
SMILES	c1(c(cc(cc1CC(=O)[O-])C(C)(C)C)Sc1c(c(cc(c1)C(C)(C)C)CC(=O)OCCC)O)O.c1(ccc(cc1)C)[NH3+]
Title of publication	Design and Synthesis of Open-Chain Hosts Having a Partial Structure of p-tert-Butylthiacalixarene.
Authors of publication	Morohashi, Naoya; Nanbu, Kazuki; Sonehara, Hayato; Ogihara, Jun; Shimazaki, Takanori; Hattori, Tetsutaro
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	4
Pages of publication	2235 - 2243
a	9.5269 ± 0.0011 Å
b	9.7728 ± 0.0011 Å
c	18.425 ± 0.002 Å
α	76.997 ± 0.002°
β	81.579 ± 0.001°
γ	72.555 ± 0.001°
Cell volume	1588.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0398
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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