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_7238695
_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            'C19 H24 N2 O5'
_chemical_formula_weight         360.40
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.326(7)
_cell_angle_beta                 86.745(8)
_cell_angle_gamma                76.657(7)
_cell_formula_units_Z            4
_cell_length_a                   9.868(4)
_cell_length_b                   13.348(6)
_cell_length_c                   15.424(7)
_cell_measurement_reflns_used    859
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.865
_cell_measurement_theta_min      2.405
_cell_volume                     1809.0(14)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_av_sigmaI/netI    0.1250
_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12863
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.345
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_refine_ls_extinction_method     none
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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^)+(0.0707P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1810
_reflns_number_gt                4104
_reflns_number_total             6314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra21096g.txt
_cod_data_source_block           s3171m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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        1808.8(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238695