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#$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/12/2101240.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101240
loop_
_publ_author_name
'De Ridder, D. J. A.'
'Schenk, H.'
_publ_section_title
;
 Crystal studies of musk compounds. XI. Molecular structures of musk
 moskene and two homologues
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              724
_journal_page_last               730
_journal_paper_doi               10.1107/S0108768194006877
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C15 H20 N2 O4'
_chemical_formula_weight         292.33
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.17(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.364(2)
_cell_length_b                   11.6680(10)
_cell_length_c                   15.996(2)
_cell_volume                     1536.5(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    62.4
_exptl_crystal_density_diffrn    1.26
_cod_data_source_file            sh0045.cif
_cod_data_source_block           sh0045c
_cod_original_cell_volume        1536.5(5)
_cod_database_code               2101240
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 -.0039(5) .4614(6) .2915(3) .052(2)
C2 .1669(7) .4715(6) .3468(3) .078(3)
C3 .2902(5) .4978(4) .2857(3) .049(2)
C4 .2541(2) .4150(3) .1290(3) .044(2)
C5 .1572(5) .3695(3) .0573(2) .048(2)
C6 -.0048(5) .3523(3) .0663(3) .048(2)
C7 -.0647(5) .3779(4) .1391(3) .047(2)
C8 .0385(4) .4257(3) .2075(2) .041(2)
C9 .2010(4) .4442(3) .2036(2) .041(2)
C10 -.0953(8) .3651(6) .3300(4) .080(4)
C11 -.1151(7) .5660(5) .2787(4) .073(4)
C12 .1795(8) .5515(6) .4232(3) .081(4)
C13 .4452(8) .4345(7) .3235(4) .091(4)
C14 .3240(10) .6228(6) .2728(4) .107(5)
C15 .2262(8) .3413(5) -.0213(3) .070(3)
N1 -.1202(6) .3017(4) -.0034(3) .069(3)
N2 .4292(5) .4307(4) .1251(3) .064(3)
O11 -.2149(6) .2332(5) .0140(3) .124(4)
O12 -.1146(6) .3314(4) -.0764(2) .097(3)
O21 .5191(4) .3508(4) .1429(3) .100(3)
O22 .4727(6) .5231(4) .1049(4) .119(4)
H(2) .215(6) .384(3) .369(3) .08000
H(7) -.186(4) .360(4) .141(3) .08(2)
H(101) -.015(6) .296(4) .348(4) .12(2)
H(102) -.120(7) .391(5) .389(2) .09(2)
H(103) -.207(5) .347(5) .285(3) .10(2)
H(111) -.136(5) .590(4) .339(2) .060(10)
H(112) -.055(7) .636(4) .254(4) .11(2)
H(113) -.227(5) .542(5) .240(3) .10(2)
H(121) .110(10) .626(6) .400(6) .22(5)
H(122) .121(9) .497(6) .464(5) .17(3)
H(123) .304(4) .554(5) .455(3) .09(2)
H(131) .487(7) .463(5) .388(2) .10(2)
H(132) .453(9) .344(3) .320(5) .14(3)
H(133) .520(10) .440(10) .277(5) .22(5)
H(141) .25(2) .690(10) .250(9) .37(9)
H(142) .383(8) .667(6) .327(3) .13(2)
H(143) .408(5) .633(5) .230(3) .08(2)
H(151) .197(6) .258(3) -.046(3) .09(2)
H(152) .193(8) .400(5) -.071(3) .13(3)
H(153) .346(5) .305(5) -.009(4) .12(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 C1 C8 101.0(4)
C2 C1 C10 107.4(4)
C2 C1 C11 119.9(4)
C8 C1 C10 111.2(4)
C8 C1 C11 109.6(4)
C10 C1 C11 107.6(4)
C1 C2 C3 107.5(4)
C1 C2 C12 115.4(5)
C3 C2 C12 114.7(5)
C2 C3 C9 100.4(3)
C2 C3 C13 105.4(4)
C2 C3 C14 115.7(5)
C9 C3 C13 113.4(4)
C9 C3 C14 110.7(4)
C13 C3 C14 110.0(5)
C5 C4 C9 125.2(4)
C5 C4 N2 116.6(4)
C9 C4 N2 118.2(3)
C4 C5 C6 113.7(4)
C4 C5 C15 121.3(4)
C6 C5 C15 125.0(4)
C5 C6 C7 123.9(3)
C5 C6 N1 119.9(4)
C7 C6 N1 116.2(4)
C6 C7 C8 119.0(4)
C1 C8 C7 127.1(4)
C1 C8 C9 112.5(3)
C7 C8 C9 120.4(4)
C3 C9 C4 131.3(3)
C3 C9 C8 111.0(3)
C4 C9 C8 117.7(3)
C6 N1 O11 117.9(3)
C6 N1 O12 118.7(4)
O11 N1 O12 123.4(5)
C4 N2 O21 118.3(4)
C4 N2 O22 118.0(4)
O21 N2 O22 123.7(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.545(6)
C1 C8 1.510(6)
C1 C10 1.548(8)
C1 C11 1.524(7)
C2 C3 1.571(7)
C2 C12 1.527(9)
C3 C9 1.525(5)
C3 C13 1.521(8)
C3 C14 1.507(8)
C4 C5 1.388(5)
C4 C9 1.386(6)
C4 N2 1.489(6)
C5 C6 1.402(6)
C5 C15 1.509(7)
C6 C7 1.379(6)
C6 N1 1.465(6)
C7 C8 1.385(5)
C8 C9 1.388(5)
N1 O11 1.193(7)
N1 O12 1.226(6)
N2 O21 1.200(6)
N2 O22 1.200(7)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 92171449