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_2016900
_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            'C23 H26 N2 O4'
_chemical_formula_weight         394.47
_chemical_name_systematic
;
(5\a,12\b,19\a)-2,3,6,7-tetradehydro-8-oxo-aspidospermidine-3-carboxylic acid
methyl ester  (8-oxotabersonine).'C21 H22 N2 O3 . 1/2C4 H8 O2'
;
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.6770(10)
_cell_length_b                   10.6770(10)
_cell_length_c                   35.268(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     4020.5(6)
_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           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            4316
_diffrn_reflns_reduction_process
;
data averaged by using SDP-PAINT
;
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         0
_diffrn_standard_refln_index_h   0
_diffrn_standard_refln_index_k   0
_diffrn_standard_refln_index_l   8
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  180
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.0836
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description
;
Prism
;
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.30
_refine_ls_extinction_coef       'g = 0.0000033(3)'
_refine_ls_extinction_method     'Stout and Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.78
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     328
_refine_ls_number_reflns         1469
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.03
_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         0.056
_reflns_number_observed          1469?
_reflns_number_total             2740
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            na1036.cif
_cod_data_source_block           na1036_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 

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.

'_symmetry_cell_setting'
value 'Tetragonal' changed to 'tetragonal' 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_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               2016900