Crystallography Open Database

Information card for entry 1503236

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Structure parameters

Formula	C25 H23 Br N2 O3
Calculated formula	C25 H23 Br N2 O3
SMILES	Brc1c(/C=C/[C@H]2[C@@H](C(=O)N3[C@H](C2)c2[nH]c4c(c2CC3)cccc4)C(=O)OC)cccc1
Title of publication	Diastereoselective syntheses of indoloquinolizidines by a Pictet-Spengler/lactamization cascade.
Authors of publication	Fang, Huihui; Wu, Xiaoyu; Nie, Linlin; Dai, Xiaoyang; Chen, Jie; Cao, Weiguo; Zhao, Gang
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	23
Pages of publication	5366 - 5369
a	8.2656 ± 0.0011 Å
b	8.4095 ± 0.0011 Å
c	32.003 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2224.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0721
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	0.87
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503236.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503236.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503236.cif
37116	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503236 via cif-deposit CGI script.	1503236.cif