Crystallography Open Database

Information card for entry 4134011

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Structure parameters

Formula	C23 H24 N2 O2
Calculated formula	C23 H24 N2 O2
SMILES	O=C1[C@]23N(c4c(ccc(C(C)C)c4)C2)C(=O)N([C@H]3CC1)Cc1ccccc1.O=C1[C@@]23N(c4c(ccc(C(C)C)c4)C2)C(=O)N([C@@H]3CC1)Cc1ccccc1
Title of publication	Rhodacyclopentanones as Linchpins for the Atom Economical Assembly of Diverse Polyheterocycles.
Authors of publication	Wang, Gang-Wei; Boyd, Olivia; Young, Tom A.; Bertrand, Sophie M.; Bower, John F.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	4
Pages of publication	1740 - 1745
a	6.2016 ± 0.0003 Å
b	22.6245 ± 0.0017 Å
c	13.4647 ± 0.0007 Å
α	90°
β	98.531 ± 0.003°
γ	90°
Cell volume	1868.3 ± 0.19 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	0.104
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1475
Weighted residual factors for all reflections included in the refinement	0.1665
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4134011.cif
247527	2020-02-04	cif/ Updating files of 4134008, 4134009, 4134010, 4134011, 4134012, 4134013, 4134014 Original log message: Adding full bibliography for 4134008--4134014.cif.	4134011.cif
247148	2020-01-24	cif/ Adding structures of 4134011 via cif-deposit CGI script.	4134011.cif