Crystallography Open Database

Information card for entry 7240674

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Structure parameters

Formula	C17 H13 N3 O2
Calculated formula	C17 H13 N3 O2
SMILES	O=C(OCC)/C=C/[C@@H]1[C@@H](C1(C#N)C#N)c1ccc(cc1)C#N.O=C(OCC)/C=C/[C@H]1[C@H](C1(C#N)C#N)c1ccc(cc1)C#N
Title of publication	Construct indeno[1,2-b]oxepine or cis-cyclopropylacrylate by sulfur ylides
Authors of publication	Chen, Qinfang; Pan, Yihao; Zhao, Dongxin; Yang, Weiran; Zheng, Jing
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	37
Pages of publication	21895 - 21906
a	26.1711 ± 0.0017 Å
b	10.0725 ± 0.0007 Å
c	11.4469 ± 0.0008 Å
α	90°
β	90.896 ± 0.005°
γ	90°
Cell volume	3017.1 ± 0.4 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	169.99 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	0.1108
Residual factor for significantly intense reflections	0.0718
Weighted residual factors for significantly intense reflections	0.1836
Weighted residual factors for all reflections included in the refinement	0.2159
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
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.	7240674.cif
257982	2020-10-06	cif/ Updating files of 7240673, 7240674 Original log message: Adding full bibliography for 7240673--7240674.cif.	7240674.cif
253033	2020-06-09	cif/ Adding structures of 7240673, 7240674 via cif-deposit CGI script.	7240674.cif