Synthesis and in vitro evaluation of zerumbone pendant derivatives: Potent candidates for anti-diabetic and anti-proliferative activities
P, Dhanya B; Gopalan, Greeshma; T. R., Reshmitha; Saranya, Jayaram; P, Sharathna; I.G., SHIBI; P, Nisha; K. V., Radhakrishnan; New J. Chem. 41 (2017) 6960–6964; doi:10.1039/C7NJ01098B

data_7056235
_publ_section_title
;
 Synthesis and in vitro evaluation of zerumbone pendant derivatives:
 Potent candidates for anti-diabetic and anti-proliferative activities
;
_journal_issue                   15
_journal_name_full               'New J. Chem.'
_journal_page_first              6960
_journal_page_last               6964
_journal_paper_doi               10.1039/C7NJ01098B
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C22 H28 O4'
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_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-02-02 deposited with the CCDC.
2017-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.356(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r14k (Rigaku, 2012)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r14k (Rigaku, 2012)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r14k (Rigaku, 2012)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_reflns_limit_k_min       -15
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
R. H. Blessing Acta Crystallogr., Sect. A, 1995, 51, 33-58
;
_exptl_crystal_colour            Colorless
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;
 Flack x determined using 372 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -2.0(10)
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0246P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.534
_reflns_Friedel_fraction_full    0.607
_reflns_Friedel_fraction_max     0.580
_reflns_number_gt                1461
_reflns_number_total             3158
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj01098b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        972.2(13)
_cod_database_code               7056235
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.990
_shelxl_version_number           2013-4
_shelx_res_checksum              51712