Crystallography Open Database

Information card for entry 4033981

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Structure parameters

Formula	C43 H38 N2 O2
Calculated formula	C43 H38 N2 O2
SMILES	c1ccccc1CN1C(=O)[C@]2(c3c1ccc(C)c3)[C@@H](C(=O)c1ccc(C)cc1)[C@@H]1/C(=C/c3ccccc3)CCN1[C@H]2c1ccccc1.c1ccccc1CN1C(=O)[C@@]2(c3c1ccc(C)c3)[C@H](C(=O)c1ccc(C)cc1)[C@H]1/C(=C/c3ccccc3)CCN1[C@@H]2c1ccccc1
Title of publication	Synthesis of 7'-Arylidenespiro[indoline-3,1'-pyrrolizines] and 7'-Arylidenespiro[indene-2,1'-pyrrolizines] via [3 + 2] Cycloaddition and β-C-H Functionalized Pyrrolidine.
Authors of publication	Huang, Ying; Fang, Hui-Lin; Huang, Yi-Xin; Sun, Jing; Yan, Chao-Guo
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	19
Pages of publication	12437 - 12451
a	9.5778 ± 0.001 Å
b	11.7023 ± 0.0012 Å
c	16.5026 ± 0.0017 Å
α	73.919 ± 0.003°
β	73.572 ± 0.003°
γ	84.413 ± 0.003°
Cell volume	1704.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1212
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1297
Weighted residual factors for all reflections included in the refinement	0.1537
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4033981.cif
222550	2019-11-04	cif/ Adding structures of 4033974, 4033975, 4033976, 4033977, 4033978, 4033979, 4033980, 4033981, 4033982 via cif-deposit CGI script.	4033981.cif