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Information card for entry 2240909
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Coordinates | 2240909.cif |
---|---|
Structure factors | 2240909.hkl |
Original IUCr paper | HTML |
External links | PubChem |
Common name | 2-[2-(Benzyloxy)benzylidene]malononitrile |
---|---|
Chemical name | 2-{[2-(Benzyloxy)phenyl]methylidene}propanedinitrile |
Formula | C17 H12 N2 O |
Calculated formula | C17 H12 N2 O |
SMILES | O(Cc1ccccc1)c1ccccc1C=C(C#N)C#N |
Title of publication | Crystal structure of 2-[2-(benzyloxy)benzylidene]malononitrile |
Authors of publication | Yousuf, Sammer; Bano, Huma; Muhammad, Munira Taj; Khan, Khalid Mohammed |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 8 |
Pages of publication | o560 - o561 |
a | 7.2959 ± 0.0009 Å |
b | 9.4963 ± 0.0012 Å |
c | 11.028 ± 0.0014 Å |
α | 97.709 ± 0.003° |
β | 107.953 ± 0.003° |
γ | 105.155 ± 0.003° |
Cell volume | 682.13 ± 0.15 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0726 |
Residual factor for significantly intense reflections | 0.0449 |
Weighted residual factors for significantly intense reflections | 0.0966 |
Weighted residual factors for all reflections included in the refinement | 0.1118 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240909.cif 2240909.hkl |
181909 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240909.cif 2240909.hkl |
140993 | 2015-07-08 | cif/ hkl/ Adding structures of 2240909 via cif-deposit CGI script. |
2240909.cif 2240909.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.