Crystallography Open Database

Information card for entry 7126831

Preview

Coordinates	7126831.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H41 N5 O3
Calculated formula	C37 H41 N5 O3
SMILES	O1c2cc(NCC)c(cc2C2(N(/N=C/c3c(O)cc(N(CC)CC)cc3)C(=O)c3c2cccc3)c2cc(c(NCC)cc12)C)C
Title of publication	Selective DCP detection with xanthene derivatives by carbonyl phosphorylation.
Authors of publication	Behera, Kanhu Charan; Bag, Bamaprasad
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	65
Pages of publication	9308 - 9311
a	9.236 ± 0.002 Å
b	14.416 ± 0.003 Å
c	25.771 ± 0.006 Å
α	90°
β	95.167 ± 0.007°
γ	90°
Cell volume	3417.4 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.0639
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1529
Weighted residual factors for all reflections included in the refinement	0.1591
Goodness-of-fit parameter for all reflections included in the refinement	1.1554
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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