Structures of the natural alkaloids vincadifformine and 8-oxotabersonine
Palmisano, G.; Pilati, T.; Acta Crystallographica Section C 49 (1993) 1688–1691; doi:10.1107/S0108270193003130

data_2016899
_publ_section_title
;
 Structures of the natural alkaloids vincadifformine and
 8-oxotabersonine
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1688
_journal_page_last               1691
_journal_paper_doi               10.1107/S0108270193003130
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C21 H26 N2 O2'
_chemical_formula_weight         338.45
_chemical_name_systematic
;
(5\a,12\b,19\a)-2,3-didehydro-aspidospermidine-3-carboxylic acid methyl ester
(vinadifformine)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.090(2)
_cell_length_b                   13.406(2)
_cell_length_c                   13.625(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      13
_cell_volume                     1843.0(5)
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus Philips Mo tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2393
_diffrn_reflns_reduction_process
;
Enraf-Nonius SDP: START
;
_diffrn_reflns_theta_max         17
_diffrn_reflns_theta_min         13
_diffrn_standard_refln_index_h   1
_diffrn_standard_refln_index_k   0
_diffrn_standard_refln_index_l   2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  180
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.0734
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description
;
Prism
;
_exptl_crystal_F_000             728.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.15
_refine_ls_extinction_coef       'g = 0.0000082(8)'
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.31
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     331
_refine_ls_number_reflns         1400
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 2F~o~Lp/[\s(I~o~)^2^+(0.03I~o~)^2^]^1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          1400
_reflns_number_total             2393
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1036.cif
_cod_data_source_block           na1036_structure_1_of_2
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

'_diffrn_ambient_temperature' value 'room
temperature' was changed to '295(2)' - the room/ambient temperature
average [293;298] in Kelvins(K) was taken.

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 'room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

'_diffrn_ambient_temperature' value 'room
temperature' was changed to '295(2)' - the room/ambient temperature
average [293;298] in Kelvins(K) was taken.

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 'w =
2F~o~Lp/[\s(I~o~)^2^+(0.03I~o~)^2^]^1/2^' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = 2F~o~Lp/[\s(I~o~)^2^+(0.03I~o~)^2^]^1/2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2016899