Crystallography Open Database

Information card for entry 4507787

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Structure parameters

Formula	C29 H26 N4 O5
Calculated formula	C29 H26 N4 O5
SMILES	C(=O)(N(C)c1cccc(c1)C(=O)O)N(C)c1cccc(c1)C(=O)O.n1ccc(cc1)/C=C/c1ccncc1
Title of publication	Conformation-Directed Hydrogen-Bonding inmeta-Substituted Aromatic Ureadicarboxylic Acid: A Conformationally Flexible U-Shaped Building Block
Authors of publication	Hisamatsu, Shugo; Masu, Hyuma; Takahashi, Masahiro; Kishikawa, Keiki; Kohmoto, Shigeo
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	6
Pages of publication	2327
a	10.8373 ± 0.0011 Å
b	13.6735 ± 0.0014 Å
c	16.8579 ± 0.0017 Å
α	90°
β	95.282 ± 0.001°
γ	90°
Cell volume	2487.5 ± 0.4 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0504
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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