Crystallography Open Database

Information card for entry 1505982

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Structure parameters

Formula	C14 H15 N
Calculated formula	C14 H15 N
SMILES	n12c3CCCCc3c3cccc(c13)CC2
Title of publication	A new modular indole synthesis. Construction of the highly strained CDEF parent tetracycle of nodulisporic acids A and B.
Authors of publication	Smith, 3rd, Amos B; Kürti, Laszló; Davulcu, Akin H.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	10
Pages of publication	2167 - 2170
a	6.9258 ± 0.0008 Å
b	8.8531 ± 0.0011 Å
c	17.129 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1050.3 ± 0.2 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	3
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	0.0771
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1492
Weighted residual factors for all reflections included in the refinement	0.1699
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505982.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.	1505982.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505982.cif
47901	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505982 via cif-deposit CGI script.	1505982.cif