[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o2665
[ doi:10.1107/S1600536812034393 ]

2-Benzenesulfonamido-3-methylbutyric acid

M. N. Arshad, M. Danish, M. N. Tahir, Z. U. Aabideen and A. M. Asiri


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT234_ALERT_4_C Large Hirshfeld Difference C9A -- C10A .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C9A -- C11A .. 0.16 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C16 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C8 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C12 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C20 PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C1 -C6 1.37 Ang. PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0052 Ang PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.595 4 PLAT915_ALERT_3_C Low Friedel Pair Coverage ...................... 80 Perc.
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 25.00 From the CIF: _reflns_number_total 4202 Count of symmetry unique reflns 2422 Completeness (_total/calc) 173.49% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1780 Fraction of Friedel pairs measured 0.735 Are heavy atom types Z>Si present yes PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 10 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C9A PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C9B PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 9 Perc. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 44 C9A -C7 -C9B 1.555 1.555 1.555 29.90 Deg. PLAT791_ALERT_4_G Note: The Model has Chirality at C18 (Verify) S PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su .. 0.06 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 7 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 70 Perc. PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 10 ALERT level C = Check. Ensure it is not caused by an omission or oversight 12 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 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 6 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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