Crystallography Open Database

Information card for entry 7135313

Preview

Coordinates	7135313.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4.09 H3.74 N0.17 O0.61 P0.09
Calculated formula	C3.73913 H3.04348 N0.173913 O0.434783 P0.0869565
Title of publication	Atroposelective Synthesis of Barbiturate Substituted Chiral Styrenes
Authors of publication	Devi, Manju; Jain, Gyanshree; Gupta, Navya; Ansari, Najmuddin; Singh, Ravi Prakash
Journal of publication	Chemical Communications
Year of publication	2026
a	19.0074 ± 0.0006 Å
b	11.0694 ± 0.0006 Å
c	18.0225 ± 0.0008 Å
α	90°
β	110.883 ± 0.002°
γ	90°
Cell volume	3542.9 ± 0.3 Å³
Cell temperature	305 ± 2 K
Ambient diffraction temperature	305 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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