Crystallography Open Database

Information card for entry 7243765

Preview

Coordinates	7243765.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 N O2 S
Calculated formula	C15 H17 N O2 S
SMILES	S(=O)(=O)(Nc1cc(cc(c1)C)C)c1cc(ccc1)C
Title of publication	Relationship between crystal shape and unit cell shape: crystal shape modification via co-crystallization toward SXRD-suitable crystals
Authors of publication	Okayasu, Misaki; Kikkawa, Shoko; Hikawa, Hidemasa; Azumaya, Isao
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	44
Pages of publication	7760 - 7770
a	9.0097 ± 0.0005 Å
b	12.3524 ± 0.0007 Å
c	12.9152 ± 0.0007 Å
α	82.341 ± 0.005°
β	84.612 ± 0.005°
γ	84.72 ± 0.005°
Cell volume	1413.62 ± 0.14 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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	0.153
Residual factor for significantly intense reflections	0.0774
Weighted residual factors for significantly intense reflections	0.1845
Weighted residual factors for all reflections included in the refinement	0.2176
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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