Crystallography Open Database

Information card for entry 7243763

Preview

Coordinates	7243763.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H23 N3 O3 S
Calculated formula	C24 H23 N3 O3 S
SMILES	S(=O)(=O)(Nc1ccc(OC)cc1)c1cc(ccc1)C.n1ccc(cc1)c1ccncc1
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	31.8179 ± 0.0011 Å
b	8.1924 ± 0.0003 Å
c	17.861 ± 0.0006 Å
α	90°
β	103.002 ± 0.003°
γ	90°
Cell volume	4536.4 ± 0.3 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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