Crystallography Open Database

Information card for entry 2108816

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Structure parameters

Formula	C31 H39 N O3
Calculated formula	C31 H39 N O3
SMILES	O=C(c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1ccc(cc1)C(=O)[O-].[NH3+][C@@H](C)c1ccccc1
Title of publication	Structural reasons for the formation of multicomponent products and the influence of high pressure
Authors of publication	Konieczny, Krzysztof A.; Bakowicz, Julia; Paliwoda, Damian; Warren, Mark R.; Ciesielski, Arkadiusz; Cyrański, Michał K.; Turowska-Tyrk, Ilona
Journal of publication	Acta Crystallographica Section B
Year of publication	2021
Journal volume	77
Journal issue	3
a	5.9706 ± 0.001 Å
b	13.368 ± 0.004 Å
c	31.832 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	2540.7 ± 1.1 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Cell measurement pressure	750000 kPa
Ambient diffracton pressure	750000 kPa
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1559
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1293
Weighted residual factors for all reflections included in the refinement	0.1646
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.70932 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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