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Acta Cryst. (2012). E68, o148  [ doi:10.1107/S1600536811053530 ]

3,3'-(Ethane-1,2-diyl)bis(3,4-dihydro-2H-1,3-benzoxazine)

A. Rivera, J. Camacho, J. Ríos-Motta, K. Fejfarová and M. Dusek

Online 17 December 2011


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Alert level A PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 63.48 Deg.
Author Response: Weakly diffracting sample. The diffraction limit was around the resolution of 0.9 A (exposition 150 s / 1\%), so that it was unreasonable to measure the crystal to higher diffraction angles.

Alert level B PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0113 Ang
Alert level C PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 6.74 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.591 58
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 65.71 From the CIF: _reflns_number_total 1341 Count of symmetry unique reflns 1412 Completeness (_total/calc) 94.97% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size .... 0.97 mm PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 42 Perc. PLAT960_ALERT_3_G Number of Intensities with I .LT. - 2*sig(I) ... 1
1 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 6 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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