Crystallography Open Database

Information card for entry 7251403

Preview

Coordinates	7251403.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Aminocaproic acid-caffeic acid hydrate
Formula	C36 H60.19 N3 O16.6
Calculated formula	C36 H60.194 N3 O16.597
Title of publication	Structural insights into the multi-component solid forms of aminocaproic acid and aminomethyl benzoic acid: mechanochemical approach for the preparation of salt forms
Authors of publication	Kanagavel, Manimurugan; Nechipadappu, Sunil Kumar
Journal of publication	CrystEngComm
Year of publication	2026
a	7.5263 ± 0.0019 Å
b	12.781 ± 0.004 Å
c	21.505 ± 0.006 Å
α	77.876 ± 0.007°
β	88.418 ± 0.007°
γ	79.491 ± 0.007°
Cell volume	1988.5 ± 1 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0869
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1316
Weighted residual factors for all reflections included in the refinement	0.1548
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
304020 (current)	2025-12-04	cif/ Adding structures of 7251393, 7251394, 7251395, 7251396, 7251397, 7251398, 7251399, 7251400, 7251401, 7251402, 7251403 via cif-deposit CGI script.	7251403.cif