Synthesis, biological activity, and conformational analysis of CD-ring modified trans-decalin 1α,25-dihydroxyvitamin D analogsElectronic supplementary information (ESI) available: Further experimental details. See http://www.rsc.org/suppdata/ob/b2/b209147j/
Chen, Yong-Jun; Gao, Ling-Jie; Murad, Ibrahim; Verstuyf, Annemieke; Verlinden, Lieve; Verboven, Christel; Bouillon, Roger; Viterbo, Davide; Milanesio, Marco; Van Haver, Dirk; Vandewalle, Maurits; De Clercq, Pierre J.; Organic & Biomolecular Chemistry 1 (2003) 257–; doi:10.1039/b209147j

data_7150453
_publ_section_title
;
 Synthesis, biological activity, and conformational analysis of CD-ring
 modified trans-decalin 1\a,25-dihydroxyvitamin D analogsElectronic
 supplementary information (ESI) available: Further experimental
 details. See http://www.rsc.org/suppdata/ob/b2/b209147j/
;
_journal_issue                   2
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              257
_journal_paper_doi               10.1039/b209147j
_journal_volume                  1
_journal_year                    2003
_chemical_formula_sum            'C27 H35 N O2'
_chemical_formula_weight         405.56
_chemical_name_systematic
; 
(2S)-2-((1R,8aR)-8a-methyl-1,2,3,4,6,7,8,8a-octahydro-1-naphthyl)propyl 
N-((1S)-1-(1-naphthyl)ethyl)carbamate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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
_cell_angle_beta                 92.382(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.368(3)
_cell_length_b                   17.711(4)
_cell_length_c                   21.575(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4721.9(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2000 (Burla et Al. 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker CCD diffractometer'
_diffrn_measurement_method       \w
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32705
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   'empirical psi-scan'
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.1(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         13128
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.099
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                7859
_reflns_number_total             13128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209147j.txt
_cod_data_source_block           decl14
_cod_original_cell_volume        4721.8(17)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7150453