Crystallography Open Database

Information card for entry 2021127

2021126 << 2021127 >> 2021128

Preview

Coordinates	2021127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H31 Cl F N3 O5
Calculated formula	C23 H31 Cl F N3 O5
Title of publication	A new polymorph of the gastrokinetic drug cisapride monohydrate
Authors of publication	Zhou, Xin-Bo; Zhu, Jian-Rong; Gu, Jian-Ming; Hu, Xiu-Rong
Journal of publication	Acta Crystallographica Section C
Year of publication	2018
Journal volume	74
Journal issue	6
a	12.3225 ± 0.0009 Å
b	14.5183 ± 0.0008 Å
c	13.8141 ± 0.0008 Å
α	90°
β	98.361 ± 0.002°
γ	90°
Cell volume	2445.1 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1243
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.1647
Weighted residual factors for all reflections included in the refinement	0.1981
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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