Crystallography Open Database

Information card for entry 7242076

7242075 << 7242076 >> 7242077

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Structure parameters

Formula	C15 H19 N O5
Calculated formula	C15 H19 N O5
SMILES	O1C(=O)C(=C([O-])OC1(C)C)[C@@H]1[C@@H]([NH+]2CCCC2)C=CC1=O.O1C(=O)C(=C([O-])OC1(C)C)[C@H]1[C@H]([NH+]2CCCC2)C=CC1=O
Title of publication	A simple strategy to overcome concentration dependence of photoswitching properties in donor-acceptor Stenhouse adducts
Authors of publication	Connolly, Sean; Tiwari, Rahul; Holder, Simon J.; Shepherd, Helena Jane
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2021
a	7.9743 ± 0.0004 Å
b	17.9548 ± 0.0007 Å
c	10.8807 ± 0.0004 Å
α	90°
β	108.121 ± 0.004°
γ	90°
Cell volume	1480.6 ± 0.11 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1314
Goodness-of-fit parameter for all reflections included in the refinement	0.873
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7242076.cif
260947	2021-01-14	cif/ Adding structures of 7242073, 7242074, 7242075, 7242076 via cif-deposit CGI script.	7242076.cif