#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:17:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178378 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/00/4020047.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4020047
loop_
_publ_author_name
'Vishwakarma Singh'
'Sridhar R. Iyer'
'Shaikh M. Mobin'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              973
_journal_page_last               981
_journal_paper_doi               10.1021/jo048320e
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety
;
"1-methyl-1-(2-oxo-propyl)-4a,5,8,8a-tetrahydro-1H-naphthalen-2-0ne".
;
_chemical_formula_sum            'C14 H18 O2'
_chemical_formula_weight         218.28
_chemical_name_common
;
"1-methyl-1-(2-oxo-propyl)-4a,5,8,8a-tetrahydro-1H-naphthalen-2-0ne".
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.772(5)
_cell_angle_beta                 98.244(9)
_cell_angle_gamma                111.589(8)
_cell_formula_units_Z            2
_cell_length_a                   6.6080(11)
_cell_length_b                   8.3730(5)
_cell_length_c                   12.3070(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.6200
_cell_measurement_theta_min      7.2400
_cell_volume                     605.00(11)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 '
_diffrn_measurement_method       ω/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1572
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        <3%
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
psi-scan (North, Philips & Mathews, 1968)
;
_exptl_crystal_colour            Greyish
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thin Plate'
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.224
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0654P)²+0.0864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                1006
_reflns_number_total             1572
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+0.0864P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0654P)^2^+0.0864P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4020047
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2073(5) 0.8383(3) 0.8175(2) 0.0908(10) Uani 1 d . . .
O2 O 0.6825(5) 0.4788(4) 0.8458(2) 0.0843(9) Uani 1 d . . .
C1 C 0.1594(9) 0.8164(7) 1.0014(4) 0.0746(13) Uani 1 d . . .
C2 C 0.2333(6) 0.7717(4) 0.8946(3) 0.0575(10) Uani 1 d . . .
C3 C 0.3394(7) 0.6398(5) 0.8908(3) 0.0504(9) Uani 1 d . . .
C4 C 0.3882(5) 0.5644(4) 0.7782(3) 0.0472(8) Uani 1 d . . .
C5 C 0.5652(9) 0.7131(6) 0.7454(5) 0.0763(12) Uani 1 d . . .
C6 C 0.4824(6) 0.4313(5) 0.8059(3) 0.0541(9) Uani 1 d . . .
C7 C 0.3282(7) 0.2494(5) 0.7904(3) 0.0600(10) Uani 1 d . . .
C8 C 0.1121(7) 0.1928(5) 0.7489(3) 0.0588(10) Uani 1 d . . .
C9 C 0.0049(5) 0.3093(4) 0.7139(3) 0.0519(9) Uani 1 d . . .
C10 C 0.1740(5) 0.4642(4) 0.6816(3) 0.0456(8) Uani 1 d . . .
C11 C 0.2285(6) 0.3968(5) 0.5690(3) 0.0565(10) Uani 1 d . . .
C12 C 0.0312(8) 0.2551(5) 0.4831(3) 0.0684(11) Uani 1 d . . .
C13 C -0.1615(8) 0.1711(6) 0.5046(4) 0.0784(13) Uani 1 d . . .
C14 C -0.2090(7) 0.2064(7) 0.6191(4) 0.0775(13) Uani 1 d . . .
H10 H 0.106(5) 0.545(3) 0.668(2) 0.046(8) Uiso 1 d . . .
H5B H 0.498(6) 0.789(5) 0.717(3) 0.077(13) Uiso 1 d . . .
H3A H 0.483(5) 0.701(4) 0.951(3) 0.065(10) Uiso 1 d . . .
H3 H 0.239(5) 0.546(4) 0.919(2) 0.049(9) Uiso 1 d . . .
H7 H 0.394(5) 0.175(4) 0.815(3) 0.070(11) Uiso 1 d . . .
H9 H -0.041(5) 0.359(4) 0.780(3) 0.063(10) Uiso 1 d . . .
H11A H 0.287(6) 0.500(5) 0.540(3) 0.087(13) Uiso 1 d . . .
H8 H 0.018(6) 0.066(5) 0.738(3) 0.085(12) Uiso 1 d . . .
H5A H 0.693(7) 0.788(5) 0.804(3) 0.087(13) Uiso 1 d . . .
H11 H 0.348(5) 0.346(4) 0.581(2) 0.059(9) Uiso 1 d . . .
H14 H -0.291(8) 0.102(6) 0.639(4) 0.114(17) Uiso 1 d . . .
H14A H -0.294(6) 0.279(5) 0.618(3) 0.091(14) Uiso 1 d . . .
H13 H -0.277(8) 0.084(6) 0.444(4) 0.116(16) Uiso 1 d . . .
H12 H 0.057(7) 0.230(5) 0.403(4) 0.109(14) Uiso 1 d . . .
H5 H 0.622(9) 0.660(7) 0.685(5) 0.15(2) Uiso 1 d . . .
H1A H 0.252(10) 0.829(7) 1.065(5) 0.16(3) Uiso 1 d . . .
H1 H 0.136(9) 0.925(7) 1.008(4) 0.15(2) Uiso 1 d . . .
H1B H -0.009(14) 0.720(10) 0.996(6) 0.25(3) Uiso 1 d . . .
