[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o12-o13
[ doi:10.1107/S1600536812048969 ]

Bosentan monohydrate

M. Kaur, J. P. Jasinski, A. C. Keeley, H. S. Yathirajan, R. Betz, T. Gerber and R. J. Butcher


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT021_ALERT_1_B Ratio Unique / Expected Reflections too High ... 1.673
Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.1 Ratio PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 2
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 3 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 2 PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size .... 0.79 mm PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.12 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3 PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. ! PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 124 PLAT931_ALERT_5_G Check Twin Law ( 1 0 0)[ ] Estimated BASF 0.47
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 9 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A PUBL024_ALERT_1_A The number of authors is greater than 5. Please specify the role of each of the co-authors for your paper.
Author Response: Because of the difficulty in getting publishable data for this compound three different labs were involved in data collection and structure solution. Therefore, all three groups deserve to be included in this submission.

1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

Copyright © International Union of Crystallography
IUCr Webmaster