Withanolide A: synthesis and structural requirements for neurite outgrowth
Liffert, Raphael; Hoecker, Johannes; Jana, Chandan K.; Woods, Tom M.; Burch, Patrick; Jessen, Henning J.; Neuburger, Markus; Gademann, Karl; Chemical Science 4 (2013) 2851–; doi:10.1039/c3sc50653c

data_1514511
_publ_section_title
;
 Withanolide A: synthesis and structural requirements for neurite
 outgrowth
;
_journal_issue                   7
_journal_name_full               'Chemical Science'
_journal_page_first              2851
_journal_paper_doi               10.1039/c3sc50653c
_journal_volume                  4
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C28 H40 O6'
_chemical_formula_sum            'C28 H40 O6'
_chemical_formula_weight         472.62
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3881(10)
_cell_length_b                   13.7611(13)
_cell_length_c                   15.9461(16)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    123
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     2499.0(4)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_max       26
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_diffrn_reflns_number            42220
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_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
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_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4541
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_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.0003995
_refine_ls_shift/su_mean         0.0000539
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.265 0.259 0.118
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0673
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0405
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                4866
_reflns_number_total             6467
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0370
_oxford_refine_ls_scale          0.2161(3)
_oxford_reflns_number_all        6455
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c3sc50653c.txt
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               1514511
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
RIDE C ( 2,X'S) H ( 21,X'S)
RIDE C ( 3,X'S) H ( 31,X'S)
RIDE C ( 4,X'S) H ( 41,X'S)
RIDE C ( 5,X'S) H ( 52,X'S) H ( 51,X'S)
RIDE C ( 7,X'S) H ( 71,X'S)
RIDE C ( 8,X'S) H ( 81,X'S)
RIDE C ( 9,X'S) H ( 91,X'S)
RIDE C ( 10,X'S) H ( 101,X'S)
RIDE C ( 11,X'S) H ( 111,X'S) H ( 112,X'S)
RIDE C ( 12,X'S) H ( 121,X'S) H ( 122,X'S)
RIDE C ( 14,X'S) H ( 141,X'S)
RIDE C ( 15,X'S) H ( 152,X'S) H ( 151,X'S)
RIDE C ( 16,X'S) H ( 162,X'S) H ( 161,X'S)
RIDE C ( 17,X'S) H ( 171,X'S)
RIDE C ( 19,X'S) H ( 191,X'S)
RIDE C ( 20,X'S) H ( 201,X'S) H ( 202,X'S)
RIDE C ( 24,X'S) H ( 242,X'S) H ( 243,X'S) H ( 241,X'S)
RIDE C ( 25,X'S) H ( 252,X'S) H ( 253,X'S) H ( 251,X'S)
RIDE C ( 26,X'S) H ( 263,X'S) H ( 261,X'S) H ( 262,X'S)
RIDE C ( 27,X'S) H ( 271,X'S) H ( 272,X'S) H ( 273,X'S)
RIDE C ( 28,X'S) H ( 281,X'S) H ( 283,X'S) H ( 282,X'S)
RIDE O ( 1,X'S) H ( 1,X'S)
RIDE O ( 2,X'S) H ( 2,X'S)
RIDE O ( 6,X'S) H ( 3,X'S)
END
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_iucr_refine_instruction_details_restraints
;
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;