[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o17
[ doi:10.1107/S1600536812048908 ]

5-(Prop-2-yn-1-yl)-5H-dibenzo[b,f]azepine: orthorhombic polymorph

M. M. M. Abdoh, S. Madan Kumar, K. S. Vinay Kumar, B. C. Manjunath, M. P. Sadashiva and N. K. Lokanath

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level C PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 7.31 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 3
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 25.02 From the CIF: _reflns_number_total 1199 Count of symmetry unique reflns 1202 Completeness (_total/calc) 99.75% 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 the CIF ? PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 86 Perc.
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 2 ALERT level C = Check. Ensure it is not caused by an omission or oversight 3 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 1 ALERT type 4 Improvement, methodology, query or suggestion 1 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: ... All the authors have equal contributions to this work MMA -- Analyzed the structure and biological importance studies MKS -- Crystallization, solved and refined the structure KSV -- Synthesis BCM -- Data collection and processing MPS -- Designed the synthesis and Spectoscopic studies NKL -- Final analysis, write up and the Corresponding author

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

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