Structure and absolute configuration of a monohydrate of calcipotriol, (1α,3β,5<i>Z</i>,7<i>E</i>,22<i>E</i>,24<i>S</i>)-24-cyclopropyl-9,10-secochola-5,7,10(19),22-tetraene-1,3,24-triol
Larsen, S.; Hansen, E. T.; Hoffmeyer, L.; Rastrup-Andersen, N.; Acta Crystallographica Section C 49 (1993) 618–621; doi:10.1107/S010827019201031X

data_2001919
_publ_section_title
;Structure and absolute configuration of a monohydrate of calcipotriol,
 (1\a,3\b,5<i>Z</i>,7<i>E</i>,22<i>E</i>,24<i>S</i>)-24-cyclopropyl-9,10-secochola-5,7,10(19),22-tetraene-1,3,24-triol
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              618
_journal_page_last               621
_journal_paper_doi               10.1107/S010827019201031X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C27 H42 O4'
_chemical_formula_weight         430.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 93.240(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4377(10)
_cell_length_b                   6.9780(11)
_cell_length_c                   18.559(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    122.0(5)
_cell_measurement_theta_max      42
_cell_measurement_theta_min      37
_cell_volume                     1220.3(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4850
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        <4%,_linear_correction_for_decay
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.569
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       plates
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.3
_refine_diff_density_min         -0.4
_refine_ls_goodness_of_fit_obs   1.56
_refine_ls_hydrogen_treatment
'H-atom coordinates refined, fixed B = 2.0 \%A^2^'
_refine_ls_number_parameters     405
_refine_ls_number_reflns         3913
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.29
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F)+9.0x10^-4^|F|^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          3913
_reflns_observed_criterion       F^2^>3\s(|F|^2^)
_cod_data_source_file            li1021.cif
_cod_data_source_block           li1021_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-28

The following automatic conversions were performed:

'_cell_measurement_temperature' value '122+-0.5' was changed to
'122.0(5)' - precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '122+-0.5' was changed to
'122.0(5)' - precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F)+9.0x10^-4^|F|^2^]^-1^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
[\s^2^(F)+9.0x10^-4^|F|^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1220.2(5)
_cod_database_code               2001919