Synthesis and evaluation of synthetic retinoid derivatives as inducers of stem cell differentiation
Christie, Victoria B.; Barnard, Jonathan H.; Batsanov, Andrei S.; Bridgens, Caroline E.; Cartmell, Emily B.; Collings, Jonathan C.; Maltman, Daniel J.; Redfern, Christopher P. F.; Marder, Todd B.; Przyborski, Stefan; Whiting, Andrew; Organic & Biomolecular Chemistry 6 (2008) 3497–3507; doi:10.1039/b808574a

data_7150980
_publ_section_title
;
 Synthesis and evaluation of synthetic retinoid derivatives as inducers
 of stem cell differentiation
;
_journal_issue                   19
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_page_first              3497
_journal_page_last               3507
_journal_paper_doi               10.1039/b808574a
_journal_volume                  6
_journal_year                    2008
_chemical_formula_moiety         'C24 H26 O2'
_chemical_formula_sum            'C24 H26 O2'
_chemical_formula_weight         346.45
_chemical_melting_point          402
_chemical_name_systematic
; 4-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-
ylethynyl)benzoic acid methyl ester
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                90.00(1)
_cell_angle_beta                 84.50(1)
_cell_angle_gamma                79.19(1)
_cell_formula_units_Z            2
_cell_length_a                   8.0253(4)
_cell_length_b                   8.1167(3)
_cell_length_c                   15.0326(7)
_cell_measurement_reflns_used    3768
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      60.58
_cell_measurement_theta_min      2.95
_cell_volume                     957.24(8)
_computing_cell_refinement       'SAINT version 6.02A (Bruker, 2001)'
_computing_data_collection       'SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT version 6.02A (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL version 6.14 (Bruker, 2003)'
_computing_publication_material  'SHELXTL version 6.14 (Bruker, 2003)'
_computing_structure_refinement  'SHELXTL version 6.14 (Bruker, 2003)'
_computing_structure_solution    'SHELXTL version 6.14 (Bruker, 2003)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.871
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type  'Bruker SMARt 6K CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4473
_diffrn_reflns_theta_full        60.57
_diffrn_reflns_theta_max         60.57
_diffrn_reflns_theta_min         2.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       splinter
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0158(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0781P)^2^+0.3561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                2393
_reflns_number_total             2516
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b808574a.txt
_cod_data_source_block           (7a)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        957.24(7)
_cod_database_code               7150980