Crystallography Open Database

Information card for entry 7203887

7203886 << 7203887 >> 7203888

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Structure parameters

Formula	C37 H30 N2 O5
Calculated formula	C37 H30 N2 O5
SMILES	O=C1N2c3ccccc3N1Cc1c(OC)ccc(c1)C(=O)c1cccc(c1)C(=O)c1cc(c(OC)cc1)C2.c1ccccc1
Title of publication	Heterocalixarenes Part 3: Bis-oxo-bridged calix[1]cyclicurea[3]arene and calix[1]cyclicurea[1]pyridine[2]arenes. Synthesis, X-ray crystal structure and conformational analysis 1
Authors of publication	Kumar, Subodh; Paul, Dharam; Hundal, Geeta; Hundal, Maninder Singh; Singh, Harjit
Journal of publication	Journal of the Chemical Society, Perkin Transactions 1
Year of publication	2000
Journal issue	6
Pages of publication	1037
a	35.636 ± 0.004 Å
b	9.226 ± 0.001 Å
c	17.779 ± 0.002 Å
α	90°
β	92.64 ± 0.01°
γ	90°
Cell volume	5839.1 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1286
Residual factor for significantly intense reflections	0.0717
Weighted residual factors for all reflections	0.2484
Weighted residual factors for significantly intense reflections	0.1967
Goodness-of-fit parameter for all reflections	0.994
Goodness-of-fit parameter for significantly intense reflections	1.099
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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