Crystallography Open Database

Information card for entry 7134172

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Coordinates	7134172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 N2 O2
Calculated formula	C22 H20 N2 O2
Title of publication	Pd(II)-catalyzed cyclization of alkyne-tethered malononitriles <i>via</i> nitrile insertion.
Authors of publication	Nallamilli, Tarun; Munakala, Anandarao; Dhanavath, Ramulu; Mahendran, Hariharan; Chegondi, Rambabu
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2025
Journal volume	61
Journal issue	14
Pages of publication	2957 - 2960
a	12.1282 ± 0.0011 Å
b	20.2533 ± 0.0017 Å
c	7.5226 ± 0.0006 Å
α	90°
β	91.106 ± 0.004°
γ	90°
Cell volume	1847.5 ± 0.3 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0733
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
298046 (current)	2025-03-04	cif/ Updating files of 7134172, 7134173 Original log message: Adding full bibliography for 7134172--7134173.cif.	7134172.cif
297331	2025-01-16	cif/ Adding structures of 7134172, 7134173 via cif-deposit CGI script.	7134172.cif