Crystallography Open Database

Information card for entry 7704226

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Structure parameters

Formula	C21 H35 N O2
Calculated formula	C21 H35 N O2
SMILES	Oc1c(C(C)(C)C)cc(C(C)(C)C)cc1CN1C[C@@H](O[C@H](C)C1)C
Title of publication	Copolymerization of CHO/CO<sub>2</sub> catalyzed by a series of aluminum amino-phenolate complexes and insights into structure-activity relationships.
Authors of publication	Plommer, Hart; Stein, Laura; Murphy, Jennifer N.; Ikpo, Nduka; Mora-Diez, Nelaine; Kerton, Francesca M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	20
Pages of publication	6884 - 6895
a	12.013 ± 0.004 Å
b	17.863 ± 0.006 Å
c	9.836 ± 0.003 Å
α	90°
β	101.484 ± 0.005°
γ	90°
Cell volume	2068.4 ± 1.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0529
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301878 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure.	7704226.cif
252783	2020-06-05	cif/ Updating files of 7704226, 7704227, 7704228, 7704229 Original log message: Adding full bibliography for 7704226--7704229.cif.	7704226.cif
251298	2020-04-30	cif/ Adding structures of 7704226, 7704227, 7704228, 7704229 via cif-deposit CGI script.	7704226.cif