Exploiting conformationally restricted N,N′-dimethyl-N,N′-diarylureas as biologically active CC double bond analogues: synthesis and biological evaluation of combretastatin A-4 analogues
Snape, Timothy J.; Karakoula, Katherine; Rowther, Farzana; Warr, Tracy; RSC Advances 2 (2012) 7557–; doi:10.1039/c2ra21096g

data_7238694
_publ_section_title
;
 Exploiting conformationally restricted
 N,N&#x2032;-dimethyl-N,N&#x2032;-diarylureas as biologically active
 C&#xE001;C double bond analogues: synthesis and biological evaluation of
 combretastatin A-4 analogues
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              7557
_journal_paper_doi               10.1039/c2ra21096g
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C18 H22 N2 O5'
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_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_symmetry_cell_setting           monoclinic
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 106.835(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1965(17)
_cell_length_b                   15.030(2)
_cell_length_c                   10.6135(16)
_cell_measurement_reflns_used    1232
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.285
_cell_measurement_theta_min      2.691
_cell_volume                     1709.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10421
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.30
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_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.234
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_refine_ls_number_parameters     231
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_refine_ls_R_factor_all          0.0980
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+0.7456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                1975
_reflns_number_total             2462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra21096g.txt
_cod_data_source_block           s3173o
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1709.6(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7238694