Crystallography Open Database

Information card for entry 7209955

7209954 << 7209955 >> 7209956

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Structure parameters

Chemical name	brucinium N-(3-nitrobenzoyl)-(D~0.59~L~0.41~)-alaninate butanol-1,2-diol solvate
Formula	C37 H46 N4 O11
Calculated formula	C37 H46 N4 O11
Title of publication	Solid solutions of quasi-isomorphous diastereomeric salts – kinetics versus thermodynamics
Authors of publication	Białońska, Agata; Ciunik, Zbigniew
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	28
Pages of publication	5681
a	7.837 ± 0.002 Å
b	12.202 ± 0.003 Å
c	35.412 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	3386.3 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
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	0.1156
Residual factor for significantly intense reflections	0.0719
Weighted residual factors for significantly intense reflections	0.1806
Weighted residual factors for all reflections included in the refinement	0.1954
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7209955.cif
180430	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/99.	7209955.cif
86884	2013-07-12	cif/ Adding structures of 7209944, 7209945, 7209946, 7209947, 7209948, 7209949, 7209950, 7209951, 7209952, 7209953, 7209954, 7209955, 7209956, 7209957, 7209958, 7209959, 7209960 via cif-deposit CGI script.	7209955.cif