Crystallography Open Database

Information card for entry 1545694

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Structure parameters

Common name	RD-1-181
Formula	C24 H23 N O
Calculated formula	C24 H23 N O
SMILES	O=C1N(c2ccccc2)C[C@@H]([C@H]1c1ccccc1)Cc1ccc(cc1)C.O=C1N(c2ccccc2)C[C@H]([C@@H]1c1ccccc1)Cc1ccc(cc1)C
Title of publication	Pd-Catalyzed Regioselective 1,2-Dicarbofunctionalization of Unactivated Olefins by a Heck Reaction/Enolate Cyclization Cascade.
Authors of publication	Dhungana, Roshan K.; Shrestha, Bijay; Thapa-Magar, Rajani; Basnet, Prakash; Giri, Ramesh
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	8
Pages of publication	2154 - 2157
a	11.5218 ± 0.0004 Å
b	9.9089 ± 0.0003 Å
c	16.3736 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1869.35 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.0858
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545694.cif
196177	2017-05-05	cif/ Updating files of 1545694 Original log message: Adding full bibliography for 1545694.cif.	1545694.cif
195248	2017-04-07	cif/ Adding structures of 1545694 via cif-deposit CGI script.	1545694.cif