Crystallography Open Database

Information card for entry 7129669

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Coordinates	7129669.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PH-ta-[2,4]-Ph
Chemical name	2,4-diphenyl-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-benzo[e][1,3]oxazine
Formula	C25 H21 N O S
Calculated formula	C25 H21 N O S
SMILES	s1c(CN2[C@H](c3ccccc3)c3c(O[C@H]2c2ccccc2)cccc3)ccc1.s1c(CN2[C@@H](c3ccccc3)c3c(O[C@@H]2c2ccccc2)cccc3)ccc1
Title of publication	Synthesis and Thermal Behaviour of Thiophene-Based Oxazine-Ring Substituted Benzoxazine Monomers & Polymers
Authors of publication	Mukherjee, Sourav; Lochab, Bimlesh
Journal of publication	Chemical Communications
Year of publication	2022
a	11.598 ± 0.006 Å
b	9.723 ± 0.006 Å
c	18.055 ± 0.011 Å
α	90°
β	99.76 ± 0.018°
γ	90°
Cell volume	2007 ± 2 Å³
Cell temperature	289 ± 2 K
Ambient diffraction temperature	289 ± 2 K
Number of distinct elements	5
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	0.0767
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1491
Weighted residual factors for all reflections included in the refinement	0.1699
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
272840 (current)	2022-02-08	cif/ Adding structures of 7129669 via cif-deposit CGI script.	7129669.cif