Two [7.3.1]Azabicyclo-<i>z</i>-3-ene-1,5-diyne Analogues of Dynemicin A
Lynch, V. M.; Fairhurst, R. A.; Iliadis, T. N.; Magnus, P.; Davis, B. E.; Acta Crystallographica Section C 51 (1995) 782–786; doi:10.1107/S0108270194010231

data_2003317
_publ_section_title
;
 Two [7.3.1]Azabicyclo-<i>z</i>-3-ene-1,5-diyne Analogues of Dynemicin
 A
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              782
_journal_page_last               786
_journal_paper_doi               10.1107/S0108270194010231
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C30 H31 N1 O5'
_chemical_formula_sum            'C30 H31 N O5'
_chemical_formula_weight         485.58
_chemical_name_systematic
;
(N-[Adamantyloxy)carbonyl]-15-keto-13-methoxy-10-aza-14a,
10a-benzobicyclo[7.3.1]tridec-3,7-diyn-5-ene)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.82(2)
_cell_angle_beta                 70.51(2)
_cell_angle_gamma                67.43(2)
_cell_formula_units_Z            2
_cell_length_a                   10.747(3)
_cell_length_b                   11.529(3)
_cell_length_c                   11.661(2)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      10.9
_cell_measurement_theta_min      7.55
_cell_volume                     1244.7(6)
_computing_cell_refinement
'P3/V Data Collection Software (Siemens, 1989)'
_computing_data_collection
'P3/V Data Collection Software (Siemens, 1989)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material
;
MPLN (Cordes, 1983) and
FUER (Larson, 1982)
;
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_solution
;
MPLN (Cordes, 1983) and
FUER (Larson, 1982)
;
_diffrn_ambient_temperature      173.0(10)
_diffrn_measurement_device       'Nicolet P3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6040
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_count 96
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.08198
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_description       plate
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.31
_refine_ls_extinction_coef       1.4E-6(2)
_refine_ls_extinction_method     'modified Larson (SHELXTL-Plus)'
_refine_ls_goodness_of_fit_obs   2.297
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         4452
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_obs          0.0530
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0713
_refine_ls_wR_factor_obs         0.0692
_reflns_number_observed          4452
_reflns_number_total             5736
_reflns_observed_criterion       refl_observed_if_F_>_4.0_sigma(F)
_cod_data_source_file            bk1061.cif
_cod_data_source_block           struct2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' value 'uani' changed to 'Uani'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (37
times).

'_atom_site_thermal_displace_type' value 'uiso' changed to
'Uiso' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (27 times).

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 = 1/[\s^2^(F) + 0.0004F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C30 H31 N1 O5'
_cod_database_code               2003317