[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o2790
[ doi:10.1107/S1600536812036537 ]

10-(Prop-1-yn-1-yl)-10H-phenothiazine

S. Umezono and T. Okuno


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT391_ALERT_3_B Deviating Methyl C9 H-C-H Bond Angle ...... 89 Deg.
Alert level C PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 7 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 4
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 28.50 From the CIF: _reflns_number_total 1486 Count of symmetry unique reflns 816 Completeness (_total/calc) 182.11% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 670 Fraction of Friedel pairs measured 0.821 Are heavy atom types Z>Si present yes PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 18 C1 -N1 -C7 -C8 97.44 0.13 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 19 C1 -N1 -C7 -C8 -97.44 0.13 3.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 20 N1 -C7 -C8 -C9 0.00 0.05 1.555 1.555 1.555 1.555
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 2 ALERT level C = Check. Ensure it is not caused by an omission or oversight 5 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

Copyright © International Union of Crystallography
IUCr Webmaster