Crystallography Open Database

Information card for entry 2108384

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Structure parameters

Formula	C40 H50 N2 O12
Calculated formula	C40 H50 N2 O12
SMILES	O(c1cc2CC[NH2+]Cc2cc1OC)C.O=C([O-])[C@H]1[C@H]2C=C[C@@H]([C@H]1C(=O)[O-])C2.O=C(O)[C@H]1[C@H]2C=C[C@@H]([C@H]1C(=O)O)C2.O(c1cc2CC[NH2+]Cc2cc1OC)C
Title of publication	The formation of the salt and neutral molecule cocrystal from equimolar solution of heliamine and bicyclo[2.2.1]hept-5-ene-<i>endo</i>-2,3-dicarboxylic acid
Authors of publication	Shishkina, Svitlana V.; Isaiev, Ivan A.; Urzhuntseva, Viktoriya V.; Palchykov, Vitalii A.
Journal of publication	Acta Crystallographica Section B
Year of publication	2019
Journal volume	75
Journal issue	2
a	12.078 ± 0.002 Å
b	30.555 ± 0.002 Å
c	10.2038 ± 0.0009 Å
α	90°
β	107.272 ± 0.012°
γ	90°
Cell volume	3595.8 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0762
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1438
Weighted residual factors for all reflections included in the refinement	0.1534
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2108384.cif
265222	2021-05-14	cif/2/10/83/ Removed the '_chemical_name_systematic' data item that had clearly incorrect values from entry 2108384.	2108384.cif
214246	2019-03-21	cif/ Adding structures of 2108384 via cif-deposit CGI script.	2108384.cif